GENERAL INFO
| Title: | /Single-point TS5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500984 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C64H38Fe2N17O4 |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N111 | 1.666103 |
| Fe1 | N5 | 1.969624 |
| Fe1 | N31 | 1.980931 |
| Fe1 | N87 | 1.964339 |
| Fe1 | O117 | 2.033115 |
| Fe1 | N59 | 1.976187 |
| Fe2 | N88 | 1.960069 |
| Fe2 | N60 | 1.962473 |
| Fe2 | N111 | 1.604545 |
| Fe2 | N32 | 1.962834 |
| Fe2 | N6 | 1.959958 |
| C3 | N5 | 1.370215 |
| C3 | C25 | 1.461315 |
| C3 | N109 | 1.317834 |
| C4 | C26 | 1.456818 |
| C4 | N6 | 1.377931 |
| C4 | N110 | 1.316053 |
| N5 | C7 | 1.369844 |
| N6 | C8 | 1.377654 |
| C7 | N27 | 1.318712 |
| C7 | C9 | 1.461937 |
| C8 | N28 | 1.316330 |
| C8 | C10 | 1.456566 |
| C9 | C11 | 1.395355 |
| C9 | C25 | 1.408879 |
| C10 | C12 | 1.396723 |
| C10 | C26 | 1.407938 |
| C11 | C15 | 1.397708 |
| C11 | H13 | 1.090887 |
| C12 | H14 | 1.090854 |
| C12 | C16 | 1.396307 |
| C15 | C19 | 1.409230 |
| C15 | H17 | 1.092989 |
| C16 | H18 | 1.092900 |
| C16 | C20 | 1.410713 |
| C19 | C21 | 1.397691 |
| C19 | H112 | 1.092984 |
| C20 | H113 | 1.092896 |
| C20 | C22 | 1.396314 |
| C21 | C25 | 1.395384 |
| C21 | H23 | 1.090915 |
| C22 | H24 | 1.090742 |
| C22 | C26 | 1.396685 |
| N27 | C29 | 1.320261 |
| N28 | C30 | 1.316055 |
| C29 | C53 | 1.462386 |
| C29 | N31 | 1.365477 |
| C30 | C54 | 1.456832 |
| C30 | N32 | 1.377425 |
| N31 | C33 | 1.368774 |
| N32 | C34 | 1.377670 |
| C33 | C35 | 1.462157 |
| C33 | N55 | 1.317706 |
| C34 | C36 | 1.456973 |
| C34 | N56 | 1.316023 |
| C35 | C53 | 1.408920 |
| C35 | C37 | 1.395005 |
| C36 | C38 | 1.396599 |
| C36 | C54 | 1.407981 |
| C37 | C41 | 1.398057 |
| C37 | H39 | 1.090941 |
| C38 | H40 | 1.090739 |
| C38 | C42 | 1.396319 |
| C41 | H43 | 1.093001 |
| C41 | C45 | 1.408894 |
| C42 | H44 | 1.092884 |
| C42 | C46 | 1.410604 |
| C45 | C49 | 1.398050 |
| C45 | H47 | 1.092992 |
| C46 | H48 | 1.092898 |
| C46 | C50 | 1.396326 |
| C49 | C53 | 1.394978 |
| C49 | H51 | 1.090976 |
| C50 | H52 | 1.090803 |
| C50 | C54 | 1.396642 |
| N55 | C57 | 1.320331 |
| N56 | C58 | 1.316297 |
| C57 | C81 | 1.460555 |
| C57 | N59 | 1.369043 |
| C58 | C82 | 1.456736 |
| C58 | N60 | 1.377497 |
| N59 | C61 | 1.368483 |
| N60 | C62 | 1.377667 |
| C61 | C63 | 1.458701 |
| C61 | N83 | 1.321527 |
| C62 | N84 | 1.316059 |
| C62 | C64 | 1.456869 |
| C63 | C81 | 1.411673 |
| C63 | C65 | 1.396390 |
| C64 | C66 | 1.396682 |
| C64 | C82 | 1.407992 |
| C65 | C69 | 1.396951 |
| C65 | H67 | 1.091022 |
| C66 | H68 | 1.090758 |
| C66 | C70 | 1.396300 |
| C69 | C73 | 1.410051 |
| C69 | H71 | 1.092880 |
| C70 | H72 | 1.092901 |
| C70 | C74 | 1.410678 |
| C73 | C77 | 1.397063 |
| C73 | H75 | 1.092906 |
| C74 | H76 | 1.092892 |
| C74 | C78 | 1.396280 |
| C77 | C81 | 1.397467 |
| C77 | H79 | 1.091070 |
| C78 | H80 | 1.090800 |
| C78 | C82 | 1.396685 |
| N83 | C85 | 1.319823 |
| N84 | C86 | 1.316367 |
| C85 | N87 | 1.373632 |
| C85 | C107 | 1.458812 |
| C86 | N88 | 1.377696 |
| C86 | C108 | 1.456706 |
| N87 | C89 | 1.371674 |
| N88 | C90 | 1.377551 |
| C89 | C91 | 1.458935 |
| C89 | N109 | 1.319429 |
| C90 | C92 | 1.456680 |
| C90 | N110 | 1.316359 |
| C91 | C93 | 1.396231 |
| C91 | C107 | 1.409796 |
| C92 | C94 | 1.396711 |
| C92 | C108 | 1.408009 |
| C93 | H95 | 1.090866 |
| C93 | C97 | 1.396727 |
| C94 | H96 | 1.090753 |
| C94 | C98 | 1.396274 |
| C97 | H99 | 1.092945 |
| C97 | C101 | 1.410114 |
| C98 | H100 | 1.092894 |
| C98 | C102 | 1.410698 |
| C101 | C103 | 1.396717 |
| C101 | H114 | 1.092965 |
| C102 | H115 | 1.092894 |
| C102 | C104 | 1.396281 |
| C103 | C107 | 1.396544 |
| C103 | H105 | 1.090891 |
| C104 | C108 | 1.396708 |
| C104 | H106 | 1.090759 |
| O116 | H118 | 0.967105 |
| O117 | H119 | 0.994218 |
| O120 | H121 | 0.983023 |
| O120 | H122 | 0.963740 |
| O123 | H125 | 0.980959 |
| O123 | H124 | 0.963800 |
Solvation input
| CPCM Dielectric | -0.08216295696009Eh |
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 | -6220.12447598485141 | Eh |
| Nuclear Repulsion | 19803.67900626530172 | Eh |
| Electronic Energy | -26023.73280525163136 | Eh |
| One Electron Energy | -48028.01227125461446 | Eh |
| Two Electron Energy | 22004.27946600298310 | Eh |
| Potential Energy | -12419.14945179285860 | Eh |
| Kinetic Energy | 6199.02497580800627 | Eh |
| Virial Ratio | 2.00340368045930 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.692364035 | 6.286833047 | -0.405530988 |
| y | 5.370166641 | -5.694453240 | -0.324286599 |
| z | 18.839209533 | -22.538779774 | -3.699570241 |
| μ [Debye] | 9.495729088 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6220.12447598 | Eh |
| Dispersion correction | -0.46430682 | Eh |
| Final Single Point Energy | -6220.58878281 | Eh |
| CPCM Dielectric | -0.08216296 | Eh |
| Nuclear Repulsion | 19803.67900627 | Eh |
| <S^2> | 1.559 | (expected value: 0.75) |
Report data
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