GENERAL INFO
| Title: | /Single-point FeO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500968 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C64H32Fe2N17O |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | O116 | 1.634512 |
| Fe1 | N5 | 1.977671 |
| Fe1 | N31 | 1.977618 |
| Fe1 | N111 | 1.962302 |
| Fe1 | N87 | 1.977622 |
| Fe1 | N59 | 1.977680 |
| Fe2 | N111 | 1.570120 |
| Fe2 | N6 | 1.966753 |
| Fe2 | N32 | 1.948634 |
| Fe2 | N88 | 1.948593 |
| Fe2 | N60 | 1.966736 |
| C3 | N5 | 1.369885 |
| C3 | C25 | 1.460520 |
| C3 | N109 | 1.319150 |
| C4 | N6 | 1.375832 |
| C4 | C26 | 1.456598 |
| C4 | N110 | 1.315384 |
| N5 | C7 | 1.370301 |
| N6 | C8 | 1.375838 |
| C7 | C9 | 1.460549 |
| C7 | N27 | 1.318877 |
| C8 | N28 | 1.315391 |
| C8 | C10 | 1.456607 |
| C9 | C11 | 1.395957 |
| C9 | C25 | 1.409260 |
| C10 | C12 | 1.396327 |
| C10 | C26 | 1.407831 |
| C11 | H13 | 1.090915 |
| C11 | C15 | 1.397142 |
| C12 | H14 | 1.090645 |
| C12 | C16 | 1.396505 |
| C15 | C19 | 1.409933 |
| C15 | H17 | 1.093041 |
| C16 | H18 | 1.092836 |
| C16 | C20 | 1.410398 |
| C19 | H112 | 1.093048 |
| C19 | C21 | 1.397194 |
| C20 | H113 | 1.092836 |
| C20 | C22 | 1.396505 |
| C21 | C25 | 1.395906 |
| C21 | H23 | 1.090954 |
| C22 | C26 | 1.396322 |
| C22 | H24 | 1.090639 |
| N27 | C29 | 1.318884 |
| N28 | C30 | 1.314321 |
| C29 | N31 | 1.370313 |
| C29 | C53 | 1.460549 |
| C30 | C54 | 1.454000 |
| C30 | N32 | 1.383294 |
| N31 | C33 | 1.369895 |
| N32 | C34 | 1.383299 |
| C33 | C35 | 1.460514 |
| C33 | N55 | 1.319150 |
| C34 | C36 | 1.454001 |
| C34 | N56 | 1.314317 |
| C35 | C37 | 1.395907 |
| C35 | C53 | 1.409260 |
| C36 | C38 | 1.397540 |
| C36 | C54 | 1.407138 |
| C37 | H39 | 1.090953 |
| C37 | C41 | 1.397183 |
| C38 | H40 | 1.090617 |
| C38 | C42 | 1.395272 |
| C41 | H43 | 1.093049 |
| C41 | C45 | 1.409939 |
| C42 | H44 | 1.092834 |
| C42 | C46 | 1.411701 |
| C45 | H47 | 1.093041 |
| C45 | C49 | 1.397145 |
| C46 | C50 | 1.395269 |
| C46 | H48 | 1.092835 |
| C49 | C53 | 1.395958 |
| C49 | H51 | 1.090917 |
| C50 | C54 | 1.397537 |
| C50 | H52 | 1.090613 |
| N55 | C57 | 1.319150 |
| N56 | C58 | 1.315380 |
| C57 | N59 | 1.369880 |
| C57 | C81 | 1.460528 |
| C58 | C82 | 1.456612 |
| C58 | N60 | 1.375840 |
| N59 | C61 | 1.370302 |
| N60 | C62 | 1.375838 |
| C61 | C63 | 1.460541 |
| C61 | N83 | 1.318878 |
| C62 | C64 | 1.456599 |
| C62 | N84 | 1.315385 |
| C63 | C65 | 1.395957 |
| C63 | C81 | 1.409270 |
| C64 | C66 | 1.396329 |
| C64 | C82 | 1.407824 |
| C65 | C69 | 1.397143 |
| C65 | H67 | 1.090919 |
| C66 | H68 | 1.090642 |
| C66 | C70 | 1.396503 |
| C69 | C73 | 1.409931 |
| C69 | H71 | 1.093044 |
| C70 | H72 | 1.092840 |
| C70 | C74 | 1.410398 |
| C73 | H75 | 1.093048 |
| C73 | C77 | 1.397188 |
| C74 | H76 | 1.092837 |
| C74 | C78 | 1.396503 |
| C77 | C81 | 1.395906 |
| C77 | H79 | 1.090955 |
| C78 | H80 | 1.090637 |
| C78 | C82 | 1.396323 |
| N83 | C85 | 1.318877 |
| N84 | C86 | 1.314319 |
| C85 | N87 | 1.370316 |
| C85 | C107 | 1.460551 |
| C86 | C108 | 1.454005 |
| C86 | N88 | 1.383289 |
| N87 | C89 | 1.369892 |
| N88 | C90 | 1.383302 |
| C89 | C91 | 1.460512 |
| C89 | N109 | 1.319147 |
| C90 | C92 | 1.454006 |
| C90 | N110 | 1.314316 |
| C91 | C93 | 1.395899 |
| C91 | C107 | 1.409262 |
| C92 | C94 | 1.397542 |
| C92 | C108 | 1.407138 |
| C93 | H95 | 1.090950 |
| C93 | C97 | 1.397182 |
| C94 | C98 | 1.395270 |
| C94 | H96 | 1.090615 |
| C97 | C101 | 1.409935 |
| C97 | H99 | 1.093046 |
| C98 | H100 | 1.092835 |
| C98 | C102 | 1.411704 |
| C101 | C103 | 1.397139 |
| C101 | H114 | 1.093041 |
| C102 | H115 | 1.092833 |
| C102 | C104 | 1.395268 |
| C103 | C107 | 1.395964 |
| C103 | H105 | 1.090915 |
| C104 | H106 | 1.090617 |
| C104 | C108 | 1.397544 |
Solvation input
| CPCM Dielectric | -0.07308053559385Eh |
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 | -5990.84431674149255 | Eh |
| Nuclear Repulsion | 18190.03649365077581 | Eh |
| Electronic Energy | -24180.81677399410546 | Eh |
| One Electron Energy | -44487.10936512402986 | Eh |
| Two Electron Energy | 20306.29259112992440 | Eh |
| Potential Energy | -11961.48037262761136 | Eh |
| Kinetic Energy | 5970.63605588611881 | Eh |
| Virial Ratio | 2.00338460771452 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.000306486 | 0.000035211 | -0.000271275 |
| y | -0.001207551 | 0.000499567 | -0.000707984 |
| z | -4.488767953 | 0.442309522 | -4.046458431 |
| μ [Debye] | 10.285280127 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5990.84431674 | Eh |
| Dispersion correction | -0.44232336 | Eh |
| Final Single Point Energy | -5991.2866401 | Eh |
| CPCM Dielectric | -0.07308054 | Eh |
| Nuclear Repulsion | 18190.03649365 | Eh |
| <S^2> | 1.798 | (expected value: 0.75) |
Report data
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