GENERAL INFO
| Title: | /Single-point FeOH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500972 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C64H33Fe2N17O |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N111 | 1.685194 |
| Fe1 | N59 | 1.971313 |
| Fe1 | O116 | 1.844949 |
| Fe1 | N87 | 1.976064 |
| Fe1 | N31 | 1.976066 |
| Fe1 | N5 | 1.971356 |
| Fe2 | N111 | 1.600653 |
| Fe2 | N60 | 1.956591 |
| Fe2 | N88 | 1.956578 |
| Fe2 | N32 | 1.958181 |
| Fe2 | N6 | 1.958206 |
| C3 | N5 | 1.372800 |
| C3 | C25 | 1.459020 |
| C3 | N109 | 1.319221 |
| C4 | N110 | 1.315331 |
| C4 | C26 | 1.456031 |
| C4 | N6 | 1.378861 |
| N5 | C7 | 1.372786 |
| N6 | C8 | 1.378990 |
| C7 | C9 | 1.459031 |
| C7 | N27 | 1.319211 |
| C8 | C10 | 1.455959 |
| C8 | N28 | 1.315365 |
| C9 | C11 | 1.396666 |
| C9 | C25 | 1.409963 |
| C10 | C12 | 1.396710 |
| C10 | C26 | 1.407665 |
| C11 | C15 | 1.396509 |
| C11 | H13 | 1.090917 |
| C12 | H14 | 1.090711 |
| C12 | C16 | 1.396129 |
| C15 | H17 | 1.093021 |
| C15 | C19 | 1.410466 |
| C16 | H18 | 1.092863 |
| C16 | C20 | 1.410779 |
| C19 | H112 | 1.093020 |
| C19 | C21 | 1.396511 |
| C20 | H113 | 1.092861 |
| C20 | C22 | 1.396134 |
| C21 | C25 | 1.396669 |
| C21 | H23 | 1.090921 |
| C22 | H24 | 1.090695 |
| C22 | C26 | 1.396714 |
| N27 | C29 | 1.318969 |
| N28 | C30 | 1.315359 |
| C29 | N31 | 1.368649 |
| C29 | C53 | 1.461223 |
| C30 | C54 | 1.455958 |
| C30 | N32 | 1.378994 |
| N31 | C33 | 1.367268 |
| N32 | C34 | 1.378864 |
| C33 | C35 | 1.461650 |
| C33 | N55 | 1.319445 |
| C34 | C36 | 1.456025 |
| C34 | N56 | 1.315333 |
| C35 | C37 | 1.395511 |
| C35 | C53 | 1.409446 |
| C36 | C38 | 1.396714 |
| C36 | C54 | 1.407668 |
| C37 | H39 | 1.090930 |
| C37 | C41 | 1.397558 |
| C38 | H40 | 1.090692 |
| C38 | C42 | 1.396126 |
| C41 | C45 | 1.409425 |
| C41 | H43 | 1.093021 |
| C42 | H44 | 1.092861 |
| C42 | C46 | 1.410777 |
| C45 | H47 | 1.093033 |
| C45 | C49 | 1.397548 |
| C46 | C50 | 1.396134 |
| C46 | H48 | 1.092860 |
| C49 | C53 | 1.395584 |
| C49 | H51 | 1.090976 |
| C50 | H52 | 1.090706 |
| C50 | C54 | 1.396710 |
| N55 | C57 | 1.318494 |
| N56 | C58 | 1.315374 |
| C57 | N59 | 1.368211 |
| C57 | C81 | 1.462013 |
| C58 | N60 | 1.379013 |
| C58 | C82 | 1.455870 |
| N59 | C61 | 1.368213 |
| N60 | C62 | 1.379057 |
| C61 | C63 | 1.462004 |
| C61 | N83 | 1.318484 |
| C62 | N84 | 1.315440 |
| C62 | C64 | 1.455942 |
| C63 | C65 | 1.395336 |
| C63 | C81 | 1.408905 |
| C64 | C66 | 1.396786 |
| C64 | C82 | 1.407704 |
| C65 | C69 | 1.397735 |
| C65 | H67 | 1.090954 |
| C66 | H68 | 1.090693 |
| C66 | C70 | 1.396094 |
| C69 | C73 | 1.409249 |
| C69 | H71 | 1.093026 |
| C70 | H72 | 1.092871 |
| C70 | C74 | 1.410857 |
| C73 | H75 | 1.093027 |
| C73 | C77 | 1.397738 |
| C74 | H76 | 1.092864 |
| C74 | C78 | 1.396077 |
| C77 | C81 | 1.395333 |
| C77 | H79 | 1.090952 |
| C78 | H80 | 1.090719 |
| C78 | C82 | 1.396779 |
| N83 | C85 | 1.319426 |
| N84 | C86 | 1.315444 |
| C85 | N87 | 1.367286 |
| C85 | C107 | 1.461658 |
| C86 | C108 | 1.455930 |
| C86 | N88 | 1.379061 |
| N87 | C89 | 1.368644 |
| N88 | C90 | 1.379023 |
| C89 | C91 | 1.461220 |
| C89 | N109 | 1.318980 |
| C90 | N110 | 1.315374 |
| C90 | C92 | 1.455860 |
| C91 | C93 | 1.395586 |
| C91 | C107 | 1.409451 |
| C92 | C94 | 1.396778 |
| C92 | C108 | 1.407714 |
| C93 | H95 | 1.090973 |
| C93 | C97 | 1.397545 |
| C94 | C98 | 1.396078 |
| C94 | H96 | 1.090718 |
| C97 | H99 | 1.093031 |
| C97 | C101 | 1.409422 |
| C98 | H100 | 1.092863 |
| C98 | C102 | 1.410857 |
| C101 | C103 | 1.397559 |
| C101 | H114 | 1.093025 |
| C102 | H115 | 1.092870 |
| C102 | C104 | 1.396095 |
| C103 | C107 | 1.395520 |
| C103 | H105 | 1.090934 |
| C104 | C108 | 1.396786 |
| C104 | H106 | 1.090697 |
| O116 | H117 | 0.964713 |
Solvation input
| CPCM Dielectric | -0.07218272340180Eh |
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 | -5991.50571094143925 | Eh |
| Nuclear Repulsion | 18301.43402203644655 | Eh |
| Electronic Energy | -24292.87773479660245 | Eh |
| One Electron Energy | -44711.13503236872202 | Eh |
| Two Electron Energy | 20418.25729757211957 | Eh |
| Potential Energy | -11962.77573073870371 | Eh |
| Kinetic Energy | 5971.27001979726447 | Eh |
| Virial Ratio | 2.00338884208503 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.522651217 | -0.018864067 | 0.503787150 |
| y | -0.526103379 | 0.020342269 | -0.505761110 |
| z | 1.235344953 | -4.396426141 | -3.161081188 |
| μ [Debye] | 8.237163044 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -5991.50571094 | Eh |
| Dispersion correction | -0.44751984 | Eh |
| Final Single Point Energy | -5991.95323079 | Eh |
| CPCM Dielectric | -0.07218272 | Eh |
| Nuclear Repulsion | 18301.43402204 | Eh |
| <S^2> | 0.848 | (expected value: 0) |
Report data
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