GENERAL INFO
| Title: | /Single-point TS1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500970 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C65H36Fe2N17O |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | O116 | 1.819680 |
| Fe1 | N87 | 1.975918 |
| Fe1 | N111 | 1.704548 |
| Fe1 | N59 | 1.973958 |
| Fe1 | N31 | 1.972836 |
| Fe1 | N5 | 1.971655 |
| Fe2 | N32 | 1.959369 |
| Fe2 | N60 | 1.952109 |
| Fe2 | N6 | 1.956822 |
| Fe2 | N111 | 1.594083 |
| Fe2 | N88 | 1.960890 |
| C3 | C25 | 1.460891 |
| C3 | N5 | 1.369128 |
| C3 | N109 | 1.319832 |
| C4 | N110 | 1.315060 |
| C4 | C26 | 1.455557 |
| C4 | N6 | 1.380055 |
| N5 | C7 | 1.370627 |
| N6 | C8 | 1.379901 |
| C7 | N27 | 1.318990 |
| C7 | C9 | 1.459588 |
| C8 | N28 | 1.315109 |
| C8 | C10 | 1.455560 |
| C9 | C25 | 1.410015 |
| C9 | C11 | 1.396270 |
| C10 | C12 | 1.396887 |
| C10 | C26 | 1.407513 |
| C11 | C15 | 1.396986 |
| C11 | H13 | 1.090917 |
| C12 | H14 | 1.090710 |
| C12 | C16 | 1.395976 |
| C15 | C19 | 1.409977 |
| C15 | H17 | 1.093027 |
| C16 | H18 | 1.092862 |
| C16 | C20 | 1.410946 |
| C19 | C21 | 1.397061 |
| C19 | H112 | 1.093024 |
| C20 | H113 | 1.092862 |
| C20 | C22 | 1.395958 |
| C21 | C25 | 1.396143 |
| C21 | H23 | 1.090958 |
| C22 | H24 | 1.090717 |
| C22 | C26 | 1.396878 |
| N27 | C29 | 1.319199 |
| N28 | C30 | 1.315396 |
| C29 | C53 | 1.460041 |
| C29 | N31 | 1.369937 |
| C30 | C54 | 1.456107 |
| C30 | N32 | 1.378291 |
| N31 | C33 | 1.368670 |
| N32 | C34 | 1.377914 |
| C33 | C35 | 1.461081 |
| C33 | N55 | 1.319751 |
| C34 | C36 | 1.456247 |
| C34 | N56 | 1.315463 |
| C35 | C53 | 1.409944 |
| C35 | C37 | 1.395952 |
| C36 | C38 | 1.396618 |
| C36 | C54 | 1.407771 |
| C37 | H39 | 1.090947 |
| C37 | C41 | 1.397201 |
| C38 | H40 | 1.090669 |
| C38 | C42 | 1.396249 |
| C41 | H43 | 1.093030 |
| C41 | C45 | 1.409811 |
| C42 | H44 | 1.092860 |
| C42 | C46 | 1.410682 |
| C45 | H47 | 1.093032 |
| C45 | C49 | 1.397103 |
| C46 | C50 | 1.396217 |
| C46 | H48 | 1.092860 |
| C49 | C53 | 1.396178 |
| C49 | H51 | 1.090949 |
| C50 | C54 | 1.396602 |
| C50 | H52 | 1.090697 |
| N55 | C57 | 1.318153 |
| N56 | C58 | 1.315069 |
| C57 | C81 | 1.461982 |
| C57 | N59 | 1.368793 |
| C58 | C82 | 1.455341 |
| C58 | N60 | 1.380304 |
| N59 | C61 | 1.367757 |
| N60 | C62 | 1.380496 |
| C61 | C63 | 1.461940 |
| C61 | N83 | 1.319296 |
| C62 | C64 | 1.455310 |
| C62 | N84 | 1.315015 |
| C63 | C65 | 1.395414 |
| C63 | C81 | 1.409169 |
| C64 | C66 | 1.396966 |
| C64 | C82 | 1.407474 |
| C65 | C69 | 1.397733 |
| C65 | H67 | 1.090952 |
| C66 | C70 | 1.395897 |
| C66 | H68 | 1.090722 |
| C69 | H71 | 1.093034 |
| C69 | C73 | 1.409287 |
| C70 | H72 | 1.092866 |
| C70 | C74 | 1.411087 |
| C73 | H75 | 1.093036 |
| C73 | C77 | 1.397728 |
| C74 | H76 | 1.092863 |
| C74 | C78 | 1.395898 |
| C77 | C81 | 1.395365 |
| C77 | H79 | 1.090988 |
| C78 | H80 | 1.090722 |
| C78 | C82 | 1.396969 |
| N83 | C85 | 1.319507 |
| N84 | C86 | 1.315563 |
| C85 | N87 | 1.367169 |
| C85 | C107 | 1.461933 |
| C86 | C108 | 1.456299 |
| C86 | N88 | 1.377818 |
| N87 | C89 | 1.368507 |
| N88 | C90 | 1.378021 |
| C89 | C91 | 1.462117 |
| C89 | N109 | 1.318279 |
| C90 | N110 | 1.315438 |
| C90 | C92 | 1.456184 |
| C91 | C107 | 1.409282 |
| C91 | C93 | 1.395349 |
| C92 | C94 | 1.396582 |
| C92 | C108 | 1.407815 |
| C93 | C97 | 1.397783 |
| C93 | H95 | 1.090997 |
| C94 | C98 | 1.396241 |
| C94 | H96 | 1.090701 |
| C97 | C101 | 1.409293 |
| C97 | H99 | 1.093040 |
| C98 | H100 | 1.092866 |
| C98 | C102 | 1.410650 |
| C101 | H114 | 1.093031 |
| C101 | C103 | 1.397745 |
| C102 | H115 | 1.092863 |
| C102 | C104 | 1.396266 |
| C103 | C107 | 1.395370 |
| C103 | H105 | 1.090965 |
| C104 | H106 | 1.090675 |
| C104 | C108 | 1.396605 |
| O116 | H121 | 1.205522 |
| C117 | H119 | 1.085335 |
| C117 | H118 | 1.085916 |
| C117 | H121 | 1.302268 |
| C117 | H120 | 1.085143 |
Solvation input
| CPCM Dielectric | -0.07072622456030Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Fe | 1.9400 |
| C | 1.8500 |
| N | 1.8900 |
| H | 1.2000 |
| O | 1.5200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6031.30991131851624 | Eh |
| Nuclear Repulsion | 18766.81698012798006 | Eh |
| Electronic Energy | -24798.06826207639097 | Eh |
| One Electron Energy | -45695.11334465761320 | Eh |
| Two Electron Energy | 20897.04508258122223 | Eh |
| Potential Energy | -12042.19459821916098 | Eh |
| Kinetic Energy | 6010.88468690064474 | Eh |
| Virial Ratio | 2.00339803963672 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.329680822 | -5.580514635 | 0.749166188 |
| y | -0.970294008 | 0.893853175 | -0.076440833 |
| z | 13.859561457 | -16.919432720 | -3.059871263 |
| μ [Debye] | 8.009650895 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6031.30991132 | Eh |
| Dispersion correction | -0.45653888 | Eh |
| Final Single Point Energy | -6031.7664502 | Eh |
| CPCM Dielectric | -0.07072622 | Eh |
| Nuclear Repulsion | 18766.81698013 | Eh |
| <S^2> | 1.581 | (expected value: 0.75) |
Report data
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