### CARTESIAN COORDINATES ### (all coordinates in Angstrom) * [Fe(H2O)6](3+): complex 1 ** sextet GS, BP-D3/def2-TZVP geom in gas phase Total energy BP-D3/def2-TZVP = -1721.716050948 nuclear repulsion energy : 675.896142261 Fe -0.0000000 0.0000000 0.0000000 O 0.0000000 2.0622910 0.0000000 H 0.7919274 2.6471973 0.0000000 H -0.7919274 2.6471973 0.0000000 O -0.0000000 0.0000000 2.0622910 H -0.0000000 0.7919274 2.6471973 H 0.0000000 -0.7919274 2.6471973 O 2.0622910 -0.0000000 -0.0000000 H 2.6471973 -0.0000000 0.7919274 H 2.6471973 -0.0000000 -0.7919274 O -0.0000000 -2.0622910 0.0000000 H -0.7919274 -2.6471973 -0.0000000 H 0.7919274 -2.6471973 -0.0000000 O 0.0000000 0.0000000 -2.0622910 H 0.0000000 -0.7919274 -2.6471973 H -0.0000000 0.7919274 -2.6471973 O -2.0622910 0.0000000 0.0000000 H -2.6471973 0.0000000 -0.7919274 H -2.6471973 0.0000000 0.7919274 * [Fe(en)3](3+): complex 2 ** doubl GS, BP-D3/def2-TZVP geom in gas phase Total energy BP-D3/def2-TZVP = -1834.950644957 nuclear repulsion energy : 1413.61610541 Fe -0.0000000 0.0000000 0.0000000 N -1.4255845 0.9433857 -1.1286498 N -0.1042037 1.7062853 1.1286498 N -0.1042037 -1.7062853 -1.1286498 N 1.5297882 0.7628995 -1.1286498 N -1.4255845 -0.9433857 1.1286498 N 1.5297882 -0.7628995 1.1286498 C -1.4815821 2.4056920 -0.7518897 C -1.3425994 2.4859337 0.7518897 C -1.3425994 -2.4859337 -0.7518897 C 2.8241814 0.0802417 -0.7518897 C -1.4815821 -2.4056920 0.7518897 C 2.8241814 -0.0802417 0.7518897 H -2.3625488 0.5359148 -1.0021382 H -2.4176582 2.8642287 -1.1022800 H -1.2645299 0.8729961 -2.1433470 H -0.6534450 2.9193290 -1.2602285 H 0.7171586 2.3139847 1.0021382 H -2.2014906 2.0255645 1.2602285 H -0.1237719 1.5316131 2.1433470 H -1.2716657 3.5258678 1.1022800 H 0.7171586 -2.3139847 -1.0021382 H -0.1237719 -1.5316131 -2.1433470 H 1.6453902 1.7780699 -1.0021382 H 1.3883018 0.6586169 -2.1433470 H -2.3625488 -0.5359148 1.0021382 H -1.2645299 -0.8729961 2.1433470 H 1.6453902 -1.7780699 1.0021382 H 1.3883018 -0.6586169 2.1433470 H -1.2716657 -3.5258678 -1.1022800 H -2.2014906 -2.0255645 -1.2602285 H 3.6893239 0.6616391 -1.1022800 H 2.8549356 -0.8937645 -1.2602285 H -0.6534450 -2.9193290 1.2602285 H -2.4176582 -2.8642287 1.1022800 H 2.8549356 0.8937645 1.2602285 H 3.6893239 -0.6616391 1.1022800 ** doublet GS, PBE/pob-TZVP geom in gas phase Total energy PBE/pob-TZVP = -1833.605831769 nuclear repulsion energy : 1411.06234599 Fe 0.0000000 0.0000000 0.0000000 N -1.4303287 0.9466074 -1.1222453 N -0.1046217 1.7120047 1.1222453 N -0.1046217 -1.7120047 -1.1222453 N 1.5349504 0.7653973 -1.1222453 N -1.4303287 -0.9466074 1.1222453 N 1.5349504 -0.7653973 1.1222453 C -1.4958339 2.4142806 -0.7484373 C -1.3429114 2.5025704 0.7484373 C -1.3429114 -2.5025704 -0.7484373 C 2.8387452 0.0882899 -0.7484373 C -1.4958339 -2.4142806 0.7484373 C 2.8387452 -0.0882899 0.7484373 H -2.3648904 0.5366099 -0.9910149 H -2.4419381 2.8555201 -1.0919520 H -1.2708193 0.8802937 -2.1370217 H -0.6823866 2.9320842 -1.2746248 H 0.7177274 2.3163601 0.9910149 H -2.1980661 2.0570063 1.2746248 H -0.1269471 1.5407087 2.1370217 H -1.2519839 3.5425405 1.0919520 H 0.7177274 -2.3163601 -0.9910149 H -0.1269471 -1.5407087 -2.1370217 H 1.6471630 1.7797502 -0.9910149 H 1.3977664 0.6604149 -2.1370217 H -2.3648904 -0.5366099 0.9910149 H -1.2708193 -0.8802937 2.1370217 H 1.6471630 -1.7797502 0.9910149 H 1.3977664 -0.6604149 2.1370217 H -1.2519839 -3.5425405 -1.0919520 H -2.1980661 -2.0570063 -1.2746248 H 3.6939220 0.6870204 -1.0919520 H 2.8804527 -0.8750779 -1.2746248 H -0.6823866 -2.9320842 1.2746248 H -2.4419381 -2.8555201 1.0919520 H 2.8804527 0.8750779 1.2746248 H 3.6939220 -0.6870204 1.0919520 ** Geometry of 2 from crystal structure of [2Cl3] optimized at PBE/pob-TZVP level Fe 0.000000 0.000000 0.000000 N -1.581642 -0.590417 -1.103312 N 1.302137 -1.074533 -1.103312 N 0.279505 1.664950 -1.103312 N -1.384901 0.953913 1.108025 N -0.133662 -1.676316 1.108025 N 1.518564 0.722403 1.108025 C -2.792595 0.169156 -0.686033 C -2.721547 0.372991 0.809325 C 1.249804 -2.503036 -0.686033 C 1.037754 -2.543424 0.809325 C 1.542791 2.333880 -0.686033 C 1.683793 2.170434 0.809325 H -3.702788 -0.380033 -0.970284 H -2.779389 1.126940 -1.221491 H -3.522379 1.051802 1.141157 H -2.817159 -0.575645 1.353316 H -1.775942 -1.598206 -0.952240 H 2.180512 -3.016692 -0.970284 H 0.413736 -2.970491 -1.221491 H 0.850303 -3.576371 1.141157 H 1.907102 -2.151909 1.353316 H -1.409279 -0.456432 -2.115297 H 1.099921 -0.992256 -2.115297 H 0.309358 1.448688 -2.115297 H 2.272058 -0.738908 -0.952240 H -1.180008 0.926531 2.125035 H -0.212395 -1.485182 2.125035 H 1.392403 0.558651 2.125035 H -1.398141 1.968191 0.865904 H -1.005433 -2.194921 0.865904 H 2.403574 0.226730 0.865904 H 1.522276 3.396725 -0.970284 H 2.365653 1.843551 -1.221491 H 2.672077 2.524569 1.141157 H 0.910057 2.727554 1.353316 H -0.496116 2.337114 -0.952240 ** coordinates of 9 nearest neighbour Cl anions from the optimized crystal structure Cl -1.708520 -1.523137 3.924121 Cl -2.757346 -3.339757 0.124409 Cl -1.708520 1.523137 -3.731095 Cl 2.173335 -0.718054 3.924121 Cl 4.270988 -0.718054 0.124409 Cl -0.464815 -2.241190 -3.731095 Cl -0.464815 2.241190 3.924121 Cl -1.513641 4.057810 0.124409 Cl 2.173335 0.718054 -3.731095 * Crystal structure of [Fe(en)3]Cl3 periodically optimized at the DFT:PBE/pob-TZVP level, given in CRYSTAL14 input format 0 0 1 165 11.16189459 15.31043136 14 26 -3.333333333333E-01 3.333333333333E-01 1.177852475326E-01 17 4.899198584846E-01 1.085013069946E-01 3.740890103476E-01 7 -4.969545071808E-01 1.986269860263E-01 4.572249367942E-02 7 -4.766016883528E-01 3.471607267283E-01 1.901558122252E-01 6 3.777720986083E-01 2.040408672943E-01 7.297704014569E-02 6 3.851220153648E-01 2.259774353709E-01 1.706462895766E-01 1 2.836123682043E-01 1.077588376703E-01 5.441119039849E-02 1 3.791382659835E-01 2.905322688703E-01 3.800364749891E-02 1 3.022757071222E-01 2.453693452333E-01 1.923198795177E-01 1 3.752309329851E-01 1.360431541289E-01 2.061769839683E-01 1 -4.791236128429E-01 2.195462504400E-01 -2.037527791008E-02 1 4.829450563541E-01 9.828840133514E-02 5.558971302639E-02 1 -4.554053841654E-01 3.553056673662E-01 2.565817951874E-01 1 -4.779713118701E-01 4.373456023966E-01 1.743416942363E-01 * [Fe(tacn)2](2+): complex 3 ** singlet, gas phase Energy BP-D3/def2-TZVP = -2067.778703342 nuclear repulsion energy : 2393.09849488 Fe -0.0000000 0.0000000 -0.0002590 N 0.1058638 -1.5146753 1.3478310 N -1.9901807 -0.4016245 0.0221994 N 0.0709938 -1.4974165 -1.3705955 C 0.3689606 -2.8356384 0.6648745 C 0.8726791 -2.5974758 -0.7524316 C -1.3171419 -1.9415470 -1.7656741 C -2.3377109 -0.8918969 -1.3466214 C -1.1867528 -1.5031045 2.0987858 C -2.3330151 -1.4009403 1.1013389 H 1.0890896 -3.4354273 1.2371413 H -2.3117060 -0.0245509 -2.0206720 H -3.3583602 -1.3051209 -1.3932383 H -2.5579576 0.4344876 0.1934802 H 1.9229632 -2.2744281 -0.7493869 H -0.5652011 -3.4106025 0.6476935 H -3.2663673 -1.1237981 1.6092398 H -1.3752319 -2.1302247 -2.8459207 H 0.8528574 -1.3765657 2.0361659 H -2.5171260 -2.3737322 0.6288046 H 0.8244034 -3.5280656 -1.3409908 H 0.5557254 -1.2211777 -2.2306514 H -1.3059803 -2.3957627 2.7341238 H -1.5288497 -2.8994289 -1.2745318 H -1.1675273 -0.6328312 2.7691659 N -0.1058638 1.5146753 1.3478310 N 1.9901807 0.4016245 0.0221994 N -0.0709938 1.4974165 -1.3705955 C -0.3689606 2.8356384 0.6648745 C 1.1867528 1.5031045 2.0987858 H -0.8528574 1.3765657 2.0361659 C 2.3377109 0.8918969 -1.3466214 C 2.3330151 1.4009403 1.1013389 H 2.5579576 -0.4344876 0.1934802 C -0.8726791 2.5974758 -0.7524316 C 1.3171419 1.9415470 -1.7656741 H -0.5557254 1.2211777 -2.2306514 H -1.0890896 3.4354273 1.2371413 H 0.5652011 3.4106025 0.6476935 H 1.3059803 2.3957627 2.7341238 H 1.1675273 0.6328312 2.7691659 H 2.3117060 0.0245509 -2.0206720 H 3.3583602 1.3051209 -1.3932383 H 3.2663673 1.1237981 1.6092398 H 2.5171260 2.3737322 0.6288046 H -1.9229632 2.2744281 -0.7493869 H -0.8244034 3.5280656 -1.3409908 H 1.3752319 2.1302247 -2.8459207 H 1.5288497 2.8994289 -1.2745318 ** quintet, gas phase Energy BP-D3/def2TZVP = -2067.752043195 nuclear repulsion energy : 2291.34924042 Fe -0.0000000 0.0000000 0.0347831 N 0.0511846 -1.7617561 1.3981656 N -2.1610199 -0.5661411 0.0580648 N -0.0230530 -1.6824721 -1.4350402 C 0.2791438 -3.0299374 0.6361101 C 0.7897739 -2.7449393 -0.7786363 C -1.4242312 -2.0926375 -1.7663772 C -2.4386337 -1.0337194 -1.3283010 C -1.2585428 -1.6878965 2.1068672 C -2.4219235 -1.5913509 1.1174512 H 0.9957642 -3.6781849 1.1584875 H -2.3667183 -0.1503409 -1.9797602 H -3.4587087 -1.4386638 -1.4371840 H -2.7587730 0.2432532 0.2391572 H 1.8242421 -2.3725311 -0.7370450 H -0.6628501 -3.5911760 0.5969101 H -3.3450982 -1.3632563 1.6676567 H -1.5341342 -2.2782913 -2.8435974 H 0.7909251 -1.6679943 2.0977158 H -2.5928999 -2.5617964 0.6345195 H 0.8016225 -3.6803202 -1.3619340 H 0.4517170 -1.4157273 -2.3001844 H -1.4157094 -2.5497760 2.7764693 H -1.6361805 -3.0499918 -1.2737116 H -1.2248846 -0.7865117 2.7368053 N -0.0511846 1.7617561 1.3981656 N 2.1610199 0.5661411 0.0580648 N 0.0230530 1.6824721 -1.4350402 C -0.2791438 3.0299374 0.6361101 C 1.2585428 1.6878965 2.1068672 H -0.7909251 1.6679943 2.0977158 C 2.4386337 1.0337194 -1.3283010 C 2.4219235 1.5913509 1.1174512 H 2.7587730 -0.2432532 0.2391572 C -0.7897739 2.7449393 -0.7786363 C 1.4242312 2.0926375 -1.7663772 H -0.4517170 1.4157273 -2.3001844 H -0.9957642 3.6781849 1.1584875 H 0.6628501 3.5911760 0.5969101 H 1.4157094 2.5497760 2.7764693 H 1.2248846 0.7865117 2.7368053 H 2.3667183 0.1503409 -1.9797602 H 3.4587087 1.4386638 -1.4371840 H 3.3450982 1.3632563 1.6676567 H 2.5928999 2.5617964 0.6345195 H -1.8242421 2.3725311 -0.7370450 H -0.8016225 3.6803202 -1.3619340 H 1.5341342 2.2782913 -2.8435974 H 1.6361805 3.0499918 -1.2737116 ** singlet, COSMO water Total energy BP-D3/def2TZVP COSMO + OC corr. = -2068.0237885822 nuclear repulsion energy : 2404.73500656 Fe 0.0000000 0.0000000 -0.0003858 N 0.1161578 -1.5021520 1.3442709 N -1.9815029 -0.3885076 0.0266241 N 0.0743293 -1.4812814 -1.3716187 C 0.3744255 -2.8174366 0.6593067 C 0.8790683 -2.5742654 -0.7562213 C -1.3108983 -1.9240727 -1.7597575 C -2.3273665 -0.8714936 -1.3400755 C -1.1704736 -1.4853227 2.0960783 C -2.3185406 -1.3874846 1.1010689 H 1.0975611 -3.4132233 1.2306693 H -2.2924152 -0.0033792 -2.0114942 H -3.3490758 -1.2825655 -1.3859533 H -2.5411308 0.4502327 0.2057145 H 1.9262155 -2.2437164 -0.7478587 H -0.5622889 -3.3879597 0.6365435 H -3.2488436 -1.1054906 1.6103935 H -1.3676897 -2.1075174 -2.8402615 H 0.8694986 -1.3606920 2.0234680 H -2.4960711 -2.3611502 0.6279478 H 0.8321066 -3.5037718 -1.3468844 H 0.5530496 -1.1949896 -2.2305745 H -1.2875549 -2.3774273 2.7328435 H -1.5235644 -2.8786227 -1.2625442 H -1.1500395 -0.6099652 2.7585082 N -0.1161578 1.5021520 1.3442709 N 1.9815029 0.3885076 0.0266241 N -0.0743293 1.4812814 -1.3716187 C -0.3744255 2.8174366 0.6593067 C 1.1704736 1.4853227 2.0960783 H -0.8694986 1.3606920 2.0234680 C 2.3273665 0.8714936 -1.3400755 C 2.3185406 1.3874846 1.1010689 H 2.5411308 -0.4502327 0.2057145 C -0.8790683 2.5742654 -0.7562213 C 1.3108983 1.9240727 -1.7597575 H -0.5530496 1.1949896 -2.2305745 H -1.0975611 3.4132233 1.2306693 H 0.5622889 3.3879597 0.6365435 H 1.2875549 2.3774273 2.7328435 H 1.1500395 0.6099652 2.7585082 H 2.2924152 0.0033792 -2.0114942 H 3.3490758 1.2825655 -1.3859533 H 3.2488436 1.1054906 1.6103935 H 2.4960711 2.3611502 0.6279478 H -1.9262155 2.2437164 -0.7478587 H -0.8321066 3.5037718 -1.3468844 H 1.3676897 2.1075174 -2.8402615 H 1.5235644 2.8786227 -1.2625442 ** quintet, COSMO water Total energy BP-D3/def2-TZVP COSMO + OC corr. = -2067.9927260416 nuclear repulsion energy : 2301.86394424 Fe -0.0000000 0.0000000 0.1048621 N 0.0508117 -1.7933641 1.4021816 N -2.1520793 -0.5556184 0.1023634 N -0.0134960 -1.6185025 -1.4216679 C 0.2801623 -3.0302607 0.5986664 C 0.7984187 -2.6951800 -0.8014019 C -1.4088814 -2.0144894 -1.7687528 C -2.4235380 -0.9703285 -1.2965103 C -1.2572958 -1.7462842 2.1068174 C -2.4159861 -1.6169762 1.1173958 H 0.9976281 -3.6907313 1.1030058 H -2.3489413 -0.0665795 -1.9169343 H -3.4430229 -1.3739148 -1.4204224 H -2.7413012 0.2505910 0.3162571 H 1.8296422 -2.3200215 -0.7365796 H -0.6633231 -3.5863699 0.5305937 H -3.3397657 -1.4037261 1.6716056 H -1.5128427 -2.1556679 -2.8528347 H 0.7904260 -1.7223167 2.1025552 H -2.5780374 -2.5697026 0.5975162 H 0.8143484 -3.6105345 -1.4161935 H 0.4610056 -1.3060856 -2.2702559 H -1.4137526 -2.6352560 2.7407828 H -1.6245943 -2.9861942 -1.3065585 H -1.2310141 -0.8678836 2.7659402 N -0.0508117 1.7933641 1.4021816 N 2.1520793 0.5556184 0.1023634 N 0.0134960 1.6185025 -1.4216679 C -0.2801623 3.0302607 0.5986664 C 1.2572958 1.7462842 2.1068174 H -0.7904260 1.7223167 2.1025552 C 2.4235380 0.9703285 -1.2965103 C 2.4159861 1.6169762 1.1173958 H 2.7413012 -0.2505910 0.3162571 C -0.7984187 2.6951800 -0.8014019 C 1.4088814 2.0144894 -1.7687528 H -0.4610056 1.3060856 -2.2702559 H -0.9976281 3.6907313 1.1030058 H 0.6633231 3.5863699 0.5305937 H 1.4137526 2.6352560 2.7407828 H 1.2310141 0.8678836 2.7659402 H 2.3489413 0.0665795 -1.9169343 H 3.4430229 1.3739148 -1.4204224 H 3.3397657 1.4037261 1.6716056 H 2.5780374 2.5697026 0.5975162 H -1.8296422 2.3200215 -0.7365796 H -0.8143484 3.6105345 -1.4161935 H 1.5128427 2.1556679 -2.8528347 H 1.6245943 2.9861942 -1.3065585 * [Fe(tacn)2](2+) + 6 explicit waters (complex 3 + 6W) ** singlet COSMO water Total energy BP-D3/def2-TZVP COSMO + OC corr. = -2526.9610599969 nuclear repulsion energy : 3761.27160990 Fe -0.0539080 0.0297564 -0.0023830 N 0.0699268 -1.4582004 1.3585455 N -2.0346572 -0.3611329 0.0377899 N 0.0169879 -1.4659068 -1.3578448 C 0.3271154 -2.7768323 0.6897945 C 0.8196897 -2.5516132 -0.7341835 C -1.3663963 -1.9096230 -1.7419796 C -2.3859492 -0.8605411 -1.3163867 C -1.2094796 -1.4342911 2.1131222 C -2.3663019 -1.3421168 1.1256181 H 1.0627769 -3.3565051 1.2651620 H -2.3533032 0.0001374 -1.9965005 H -3.4061859 -1.2791870 -1.3544957 H -2.6097590 0.4780536 0.2192519 H 1.8655497 -2.2176049 -0.7365501 H -0.6016036 -3.3621219 0.6817919 H -3.2914089 -1.0424291 1.6374067 H -1.4239705 -2.0853904 -2.8251044 H 0.8381884 -1.3232432 2.0385012 H -2.5581521 -2.3243289 0.6739166 H 0.7703664 -3.4901720 -1.3122773 H 0.4949509 -1.1983839 -2.2284392 H -1.3273520 -2.3193493 2.7618473 H -1.5787865 -2.8698420 -1.2538275 H -1.1810061 -0.5510395 2.7643996 N -0.1695004 1.5477894 1.3243346 N 1.9276524 0.4220783 0.0152826 N -0.1334442 1.4959178 -1.3914233 C -0.4432184 2.8509590 0.6282535 C 1.1179103 1.5487914 2.0695733 H -0.9192976 1.4178902 2.0160486 C 2.2681423 0.8902114 -1.3546527 C 2.2664598 1.4315410 1.0759928 H 2.5002003 -0.4113698 0.2037936 C -0.9357265 2.5919642 -0.7902141 C 1.2465343 1.9337918 -1.7881957 H -0.6063089 1.2034974 -2.2627066 H -1.1833979 3.4362962 1.1912305 H 0.4810700 3.4432578 0.6097310 H 1.2374967 2.4552692 2.6874619 H 1.1087357 0.6833661 2.7431120 H 2.2308690 0.0117832 -2.0122228 H 3.2895903 1.3036594 -1.4113425 H 3.1921874 1.1455230 1.5938911 H 2.4572847 2.3994320 0.5943435 H -1.9808790 2.2573610 -0.7764207 H -0.8891838 3.5186318 -1.3877046 H 1.2967710 2.0968400 -2.8738356 H 1.4656242 2.8989873 -1.3127757 O -2.4054368 1.7011918 3.3300525 H -2.7321115 1.0522510 3.9792715 H -2.2932611 2.5234245 3.8410641 O -3.8650436 1.7245746 0.9898294 H -3.9858408 2.6235657 0.6391777 H -3.4452383 1.8460595 1.8790126 O -0.9897728 0.8060010 -4.1099024 H -1.8345561 0.4138648 -4.3897670 H -0.3094486 0.1052304 -4.2757600 O 1.0779956 -1.0200169 -4.1364020 H 1.9178675 -0.6416514 -4.4538319 H 0.9822976 -1.8541891 -4.6311910 O 3.8940144 -1.7031813 0.8452713 H 4.0068924 -2.6148306 0.5208154 H 4.7899924 -1.3206261 0.8178305 O 2.4051911 -1.3809013 3.1399308 H 2.3859443 -2.1804528 3.6940441 H 3.0576107 -1.5818755 2.4218248 ** quintet COSMO water Total energy BP-D3/def2-TZVP COSMO + OC corr. = -2526.9295649461 nuclear repulsion energy : 3652.72725689 Fe -0.0392980 0.0167462 -0.0081303 N 0.0028996 -1.6672584 1.4133230 N -2.1754780 -0.5169614 0.0247534 N -0.0395638 -1.6802193 -1.4276965 C 0.2458264 -2.9469629 0.6974185 C 0.7636138 -2.7072338 -0.7247462 C -1.4332611 -2.0838082 -1.7575915 C -2.4374902 -1.0005441 -1.3490925 C -1.3011106 -1.5820694 2.1046493 C -2.4565595 -1.5048409 1.1005366 H 0.9743730 -3.5632831 1.2447988 H -2.3256231 -0.1318986 -2.0143782 H -3.4643695 -1.3870740 -1.4705261 H -2.7515403 0.3223883 0.2008054 H 1.7917337 -2.3188985 -0.6839341 H -0.6864185 -3.5266162 0.6645572 H -3.3832143 -1.2405564 1.6303117 H -1.5332180 -2.2813988 -2.8345877 H 0.7615719 -1.5351010 2.1035099 H -2.6276424 -2.4910892 0.6488952 H 0.7907802 -3.6655362 -1.2726114 H 0.4388864 -1.4296712 -2.3020922 H -1.4731255 -2.4286710 2.7934190 H -1.6640605 -3.0278715 -1.2464722 H -1.2719226 -0.6636897 2.7088566 N -0.0863984 1.7250578 1.3946182 N 2.1025456 0.5638795 0.0208491 N -0.0591355 1.6980854 -1.4347587 C -0.3380725 2.9981104 0.6657086 C 1.2215535 1.6510511 2.0870321 H -0.8312645 1.5976150 2.0908694 C 2.3446453 1.0302337 -1.3645492 C 2.3756064 1.5711060 1.0819763 H 2.6873091 -0.2625880 0.1976780 C -0.8562173 2.7402096 -0.7532525 C 1.3301065 2.1009166 -1.7786197 H -0.5382205 1.4255770 -2.3080550 H -1.0671799 3.6158800 1.2098730 H 0.5930156 3.5792900 0.6284741 H 1.3855226 2.5085341 2.7628947 H 1.2087852 0.7380571 2.6985268 H 2.2366739 0.1472830 -2.0116526 H 3.3683303 1.4206078 -1.5016849 H 3.3023255 1.3236014 1.6189797 H 2.5395466 2.5494956 0.6115218 H -1.8867140 2.3606467 -0.7018439 H -0.8751441 3.6930956 -1.3119486 H 1.4232543 2.2857658 -2.8588035 H 1.5642933 3.0517735 -1.2812111 O -2.3958755 1.7900511 3.2771433 H -2.6615199 1.1207085 3.9335227 H -2.3891961 2.6287878 3.7737892 O -3.8941266 1.6337771 0.9594405 H -4.0084466 2.5059695 0.5450543 H -3.4371370 1.8099200 1.8209928 O -0.9737410 0.9262445 -4.0898071 H -1.8516682 0.5878425 -4.3352029 H -0.3494510 0.1718453 -4.2410279 O 0.9508846 -1.0623610 -4.1634007 H 1.8271101 -0.7208748 -4.4183921 H 0.8062325 -1.8254988 -4.7521746 O 3.9220279 -1.6256746 0.8950051 H 4.0125888 -2.5213317 0.5225557 H 4.8370859 -1.2970005 0.9648158 O 2.3341996 -1.4246697 3.1463336 H 2.4154180 -2.2031816 3.7243718 H 3.0046586 -1.5657190 2.4303823 * fe_acac2trien: complex 4 ** doublet, gas phase Total energy BP-D3/def2-TZVP = -2260.390305306 nuclear repulsion energy : 2863.16530414 Fe 0.0000000 0.0000000 0.2020762 O 0.8782884 -1.0895725 -1.0633644 O -0.8782884 1.0895725 -1.0633644 N -1.6442951 -1.0617177 0.1730200 N -0.9716522 0.9451865 1.7244979 N 0.9716522 -0.9451865 1.7244979 N 1.6442951 1.0617177 0.1730200 C 0.3739264 -2.1055069 -1.7003062 C -0.8996759 -2.6191866 -1.5048648 C -1.8766800 -2.1012822 -0.6155611 C -2.7586047 -0.5102242 0.9568752 C -2.4132701 0.9183050 1.3614309 C -0.7119943 0.2539588 3.0187746 C 0.7119943 -0.2539588 3.0187746 C 2.4132701 -0.9183050 1.3614309 C 2.7586047 0.5102242 0.9568752 C 1.8766800 2.1012822 -0.6155611 C 0.8996759 2.6191866 -1.5048648 C -0.3739264 2.1055069 -1.7003062 C 1.3209911 -2.7258548 -2.6933604 C -3.2270497 -2.7806218 -0.6066864 C 3.2270497 2.7806218 -0.6066864 C -1.3209911 2.7258548 -2.6933604 H -2.9607121 -1.1380991 1.8432416 H -3.6923020 -0.4914463 0.3764924 H -3.0455141 1.2655429 2.1943811 H -2.5383098 1.5883951 0.5048362 H -0.9088591 0.9155734 3.8758482 H -1.4086661 -0.5904162 3.0871404 H 0.9088591 -0.9155734 3.8758482 H 1.4086661 0.5904162 3.0871404 H 3.0455141 -1.2655429 2.1943811 H 2.5383098 -1.5883951 0.5048362 H 3.6923020 0.4914463 0.3764924 H 2.9607121 1.1380991 1.8432416 H -0.6410587 1.9149742 1.7737737 H -1.1800311 -3.4896929 -2.0936519 H 1.1800311 3.4896929 -2.0936519 H 1.6099739 -1.9730105 -3.4408831 H 0.8787235 -3.5882581 -3.2042926 H 2.2422667 -3.0444482 -2.1837427 H -3.9915763 -2.1336997 -1.0651601 H -3.5642679 -3.0120488 0.4137206 H -3.1968950 -3.7136603 -1.1786699 H 3.1968950 3.7136603 -1.1786699 H 3.9915763 2.1336997 -1.0651601 H 3.5642679 3.0120488 0.4137206 H -2.2422667 3.0444482 -2.1837427 H -1.6099739 1.9730105 -3.4408831 H -0.8787235 3.5882581 -3.2042926 H 0.6410587 -1.9149742 1.7737737 ** sextet, gas phase Total energy BP-D3/def2-TZVP = -2260.364393946 nuclear repulsion energy : 2770.79501638 Fe -0.0000000 0.0000000 -0.2316610 O 0.6809911 -1.3988131 -1.3925444 O -0.6809911 1.3988131 -1.3925444 N -1.7810670 -1.1387260 -0.0569858 N -1.0532225 0.9311227 1.5178863 N 1.0532225 -0.9311227 1.5178863 N 1.7810670 1.1387260 -0.0569858 C 0.2649984 -2.6024257 -1.6431478 C -0.9589985 -3.1004550 -1.2070757 C -1.9542880 -2.3839777 -0.4831640 C -2.8747430 -0.4938657 0.6738311 C -2.4705622 0.9213852 1.0971613 C -0.7409429 0.1801248 2.7510450 C 0.7409429 -0.1801248 2.7510450 C 2.4705622 -0.9213852 1.0971613 C 2.8747430 0.4938657 0.6738311 C 1.9542880 2.3839777 -0.4831640 C 0.9589985 3.1004550 -1.2070757 C -0.2649984 2.6024257 -1.6431478 C 1.1949045 -3.4394329 -2.4782366 C -3.2556107 -3.1064577 -0.2243286 C 3.2556107 3.1064577 -0.2243286 C -1.1949045 3.4394329 -2.4782366 H -3.1523343 -1.0895756 1.5616771 H -3.7873197 -0.4233272 0.0590823 H -3.1456123 1.2862379 1.8892767 H -2.5397933 1.5983566 0.2368724 H -1.0103472 0.7407462 3.6609792 H -1.3393587 -0.7411833 2.7447249 H 1.0103472 -0.7407462 3.6609792 H 1.3393587 0.7411833 2.7447249 H 3.1456123 -1.2862379 1.8892767 H 2.5397933 -1.5983566 0.2368724 H 3.7873197 0.4233272 0.0590823 H 3.1523343 1.0895756 1.5616771 H -0.7148776 1.8944711 1.5920874 H -1.2057146 -4.1198109 -1.4965265 H 1.2057146 4.1198109 -1.4965265 H 1.3532399 -2.9439546 -3.4474105 H 0.8107820 -4.4511027 -2.6495935 H 2.1779962 -3.5032120 -1.9887039 H -4.0952507 -2.5753023 -0.6980086 H -3.4784792 -3.1557452 0.8525707 H -3.2329586 -4.1275013 -0.6175023 H 3.2329586 4.1275013 -0.6175023 H 4.0952507 2.5753023 -0.6980086 H 3.4784792 3.1557452 0.8525707 H -2.1779962 3.5032120 -1.9887039 H -1.3532399 2.9439546 -3.4474105 H -0.8107820 4.4511027 -2.6495935 H 0.7148776 -1.8944711 1.5920874 ** doublet, COSMO acetone Total energy BP-D3/def2-TZVP COSMO + OC corr. = -2260.4559226491 nuclear repulsion energy : 2863.11488048 Fe -0.0000000 0.0000000 0.1408949 O 0.8680353 -1.1068076 -1.1364433 O -0.8680353 1.1068076 -1.1364433 N -1.6488666 -1.0468293 0.1208293 N -0.9556496 0.9516925 1.6515845 N 0.9556496 -0.9516925 1.6515845 N 1.6488666 1.0468293 0.1208293 C 0.3838010 -2.1838771 -1.6815730 C -0.8756215 -2.7111961 -1.4379286 C -1.8651950 -2.1410948 -0.5876927 C -2.7665496 -0.4678482 0.8842358 C -2.3970395 0.9514227 1.2951035 C -0.7095942 0.2547212 2.9475676 C 0.7095942 -0.2547212 2.9475676 C 2.3970395 -0.9514227 1.2951035 C 2.7665496 0.4678482 0.8842358 C 1.8651950 2.1410948 -0.5876927 C 0.8756215 2.7111961 -1.4379286 C -0.3838010 2.1838771 -1.6815730 C 1.3400281 -2.8654860 -2.6276883 C -3.2059024 -2.8357453 -0.5263113 C 3.2059024 2.8357453 -0.5263113 C -1.3400281 2.8654860 -2.6276883 H -2.9896511 -1.0918837 1.7657187 H -3.6868657 -0.4357482 0.2832291 H -3.0138141 1.2983843 2.1382938 H -2.5214233 1.6365594 0.4509437 H -0.9037824 0.9257732 3.7958482 H -1.4087831 -0.5871206 3.0152836 H 0.9037824 -0.9257732 3.7958482 H 1.4087831 0.5871206 3.0152836 H 3.0138141 -1.2983843 2.1382938 H 2.5214233 -1.6365594 0.4509437 H 3.6868657 0.4357482 0.2832291 H 2.9896511 1.0918837 1.7657187 H -0.6130702 1.9163527 1.7141732 H -1.1391661 -3.6331978 -1.9529183 H 1.1391661 3.6331978 -1.9529183 H 1.6255798 -2.1680020 -3.4292566 H 0.9064418 -3.7680062 -3.0742278 H 2.2611019 -3.1367203 -2.0897927 H -3.9911452 -2.2094138 -0.9779147 H -3.5079688 -3.0338745 0.5124262 H -3.1764289 -3.7864745 -1.0694099 H 3.1764289 3.7864745 -1.0694099 H 3.9911452 2.2094138 -0.9779147 H 3.5079688 3.0338745 0.5124262 H -2.2611019 3.1367203 -2.0897927 H -1.6255798 2.1680020 -3.4292566 H -0.9064418 3.7680062 -3.0742278 H 0.6130702 -1.9163527 1.7141732 ** sextet, COSMO acetone Total energy BP-D3/def2-TZVP COSMO + OC corr. = -2260.4279832793 nuclear repulsion energy : 2780.17044910 Fe 0.0000000 0.0000000 -0.3223315 O 0.6374723 -1.4035045 -1.5251859 O -0.6374723 1.4035045 -1.5251859 N -1.7921255 -1.1105317 -0.1402465 N -1.0285767 0.9547064 1.3997594 N 1.0285767 -0.9547064 1.3997594 N 1.7921255 1.1105317 -0.1402465 C 0.2674630 -2.6472847 -1.6298239 C -0.9234956 -3.1433499 -1.1148637 C -1.9342353 -2.3914941 -0.4411555 C -2.8824442 -0.4306424 0.5669441 C -2.4469510 0.9761455 0.9854521 C -0.7352708 0.1970230 2.6370859 C 0.7352708 -0.1970230 2.6370859 C 2.4469510 -0.9761455 0.9854521 C 2.8824442 0.4306424 0.5669441 C 1.9342353 2.3914941 -0.4411555 C 0.9234956 3.1433499 -1.1148637 C -0.2674630 2.6472847 -1.6298239 C 1.2212183 -3.5364762 -2.3809104 C -3.2010397 -3.1279408 -0.0788174 C 3.2010397 3.1279408 -0.0788174 C -1.2212183 3.5364762 -2.3809104 H -3.1850630 -1.0106542 1.4537045 H -3.7787103 -0.3497120 -0.0695532 H -3.1068005 1.3519266 1.7839646 H -2.5112676 1.6609504 0.1312263 H -0.9860842 0.7776093 3.5381031 H -1.3563561 -0.7087889 2.6425885 H 0.9860842 -0.7776093 3.5381031 H 1.3563561 0.7087889 2.6425885 H 3.1068005 -1.3519266 1.7839646 H 2.5112676 -1.6609504 0.1312263 H 3.7787103 0.3497120 -0.0695532 H 3.1850630 1.0106542 1.4537045 H -0.6774538 1.9127627 1.4878226 H -1.1334728 -4.1974086 -1.2865283 H 1.1334728 4.1974086 -1.2865283 H 1.3711893 -3.1377006 -3.3954771 H 0.8629000 -4.5701623 -2.4481624 H 2.2021475 -3.5249946 -1.8816348 H -4.0778287 -2.6386634 -0.5289634 H -3.3571517 -3.1198443 1.0112585 H -3.1685969 -4.1685805 -0.4172857 H 3.1685969 4.1685805 -0.4172857 H 4.0778287 2.6386634 -0.5289634 H 3.3571517 3.1198443 1.0112585 H -2.2021475 3.5249946 -1.8816348 H -1.3711893 3.1377006 -3.3954771 H -0.8629000 4.5701623 -2.4481624 H 0.6774538 -1.9127627 1.4878226 * simplified model of 4 w/o CH3 groups, complex 4' ** doublet, gas phase Total energy BP-D3/def2-TZVP = -2103.036161278 nuclear repulsion energy : 2183.47320816 Fe 0.0000000 0.0000000 0.0276378 O 1.3727897 -0.2733820 1.3121290 O -1.3727897 0.2733820 1.3121290 N 0.1677793 1.9379518 0.0890207 N -1.2836427 0.4504025 -1.4966200 N -0.1677793 -1.9379518 0.0890207 N 1.2836427 -0.4504025 -1.4966200 C 1.9317069 0.6486745 2.0278520 C 1.7222635 2.0134459 1.9397844 C 0.8547763 2.5981771 0.9958122 C -0.5534585 0.5152131 -2.7967816 C -1.9317069 -0.6486745 2.0278520 C -1.7222635 -2.0134459 1.9397844 C -0.8547763 -2.5981771 0.9958122 C 0.5534585 -0.5152131 -2.7967816 H -1.2373297 0.3731182 -3.6469230 H -0.1256838 1.5206127 -2.8853627 H -2.0105064 -0.2717870 -1.5404545 H 0.7473091 3.6904687 1.0169288 H 2.2633104 2.6659518 2.6215377 H 2.6571068 0.2661512 2.7609095 H 1.2373297 -0.3731182 -3.6469230 H 0.1256838 -1.5206127 -2.8853627 H 2.0105064 0.2717870 -1.5404545 H -0.7473091 -3.6904687 1.0169288 H -2.2633104 -2.6659518 2.6215377 H -2.6571068 -0.2661512 2.7609095 C -1.9006086 1.7628671 -1.1473659 C -0.7627973 2.6985821 -0.7562435 C 1.9006086 -1.7628671 -1.1473659 C 0.7627973 -2.6985821 -0.7562435 H -2.4906718 2.1641486 -1.9862899 H -2.5565775 1.5903271 -0.2874249 H -1.1637252 3.5718200 -0.2213327 H -0.2387316 3.0851199 -1.6469783 H 2.4906718 -2.1641486 -1.9862899 H 2.5565775 -1.5903271 -0.2874249 H 1.1637252 -3.5718200 -0.2213327 H 0.2387316 -3.0851199 -1.6469783 ** sextet, gas phase Total energy BP-D3/def2-TZVP = -2103.005417980 nuclear repulsion energy : 2100.09683945 Fe 0.0000000 0.0000000 0.2594852 O 1.5510831 0.2934596 1.4348550 O -1.5510831 -0.2934596 1.4348550 N -0.1922993 2.0996616 0.1680389 N -1.3713143 0.3247116 -1.4886016 N 0.1922993 -2.0996616 0.1680389 N 1.3713143 -0.3247116 -1.4886016 C 2.1256895 1.3713110 1.8475024 C 1.7210375 2.6659194 1.5533166 C 0.5984302 2.9742346 0.7540869 C -0.5719842 0.5037320 -2.7200841 C -2.1256895 -1.3713110 1.8475024 C -1.7210375 -2.6659194 1.5533166 C -0.5984302 -2.9742346 0.7540869 C 0.5719842 -0.5037320 -2.7200841 H -1.1849917 0.4040092 -3.6303715 H -0.1619024 1.5229226 -2.7117454 H -1.9572514 -0.5109116 -1.5699774 H 0.3726033 4.0433247 0.6192657 H 2.2870342 3.4907151 1.9819763 H 3.0043874 1.2240621 2.4959583 H 1.1849917 -0.4040092 -3.6303715 H 0.1619024 -1.5229226 -2.7117454 H 1.9572514 0.5109116 -1.5699774 H -0.3726033 -4.0433247 0.6192657 H -2.2870342 -3.4907151 1.9819763 H -3.0043874 -1.2240621 2.4959583 C -2.2050322 1.4819213 -1.0863845 C -1.3027254 2.6308482 -0.6337350 C 2.2050322 -1.4819213 -1.0863845 C 1.3027254 -2.6308482 -0.6337350 H -2.8734953 1.8145066 -1.8973227 H -2.8171761 1.1402880 -0.2423651 H -1.9038921 3.3506598 -0.0559911 H -0.9034160 3.1787774 -1.5046715 H 2.8734953 -1.8145066 -1.8973227 H 2.8171761 -1.1402880 -0.2423651 H 1.9038921 -3.3506598 -0.0559911 H 0.9034160 -3.1787774 -1.5046715