GENERAL INFO
| Title: | /Single-point FeOH-H2O2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500976 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C64H35Fe2N17O3 |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N111 | 1.668631 |
| Fe1 | O116 | 1.875893 |
| Fe1 | N87 | 1.974979 |
| Fe1 | N59 | 1.970155 |
| Fe1 | N5 | 1.971074 |
| Fe1 | N31 | 1.973039 |
| Fe2 | N111 | 1.596276 |
| Fe2 | N60 | 1.955525 |
| Fe2 | N88 | 1.957446 |
| Fe2 | N32 | 1.957397 |
| Fe2 | N6 | 1.957136 |
| C3 | N5 | 1.372692 |
| C3 | C25 | 1.458357 |
| C3 | N109 | 1.319397 |
| C4 | C26 | 1.455411 |
| C4 | N110 | 1.314945 |
| C4 | N6 | 1.379969 |
| N5 | C7 | 1.373033 |
| N6 | C8 | 1.379981 |
| C7 | N27 | 1.319688 |
| C7 | C9 | 1.457915 |
| C8 | C10 | 1.455304 |
| C8 | N28 | 1.314930 |
| C9 | C11 | 1.396893 |
| C9 | C25 | 1.410134 |
| C10 | C12 | 1.396821 |
| C10 | C26 | 1.407608 |
| C11 | H13 | 1.090914 |
| C11 | C15 | 1.396248 |
| C12 | H14 | 1.090697 |
| C12 | C16 | 1.395979 |
| C15 | C19 | 1.410709 |
| C15 | H17 | 1.092972 |
| C16 | H18 | 1.092798 |
| C16 | C20 | 1.410887 |
| C19 | H112 | 1.092976 |
| C19 | C21 | 1.396282 |
| C20 | H113 | 1.092808 |
| C20 | C22 | 1.395969 |
| C21 | C25 | 1.396866 |
| C21 | H23 | 1.090909 |
| C22 | H24 | 1.090681 |
| C22 | C26 | 1.396800 |
| N27 | C29 | 1.317426 |
| N28 | C30 | 1.314919 |
| C29 | N31 | 1.372006 |
| C29 | C53 | 1.459937 |
| C30 | C54 | 1.455437 |
| C30 | N32 | 1.379716 |
| N31 | C33 | 1.365133 |
| N32 | C34 | 1.379523 |
| C33 | C35 | 1.460054 |
| C33 | N55 | 1.322013 |
| C34 | C36 | 1.455566 |
| C34 | N56 | 1.315010 |
| C35 | C37 | 1.395690 |
| C35 | C53 | 1.409469 |
| C36 | C38 | 1.396759 |
| C36 | C54 | 1.407671 |
| C37 | C41 | 1.397289 |
| C37 | H39 | 1.090959 |
| C38 | H40 | 1.090674 |
| C38 | C42 | 1.396044 |
| C41 | C45 | 1.409431 |
| C41 | H43 | 1.092899 |
| C42 | H44 | 1.092803 |
| C42 | C46 | 1.410846 |
| C45 | H47 | 1.092949 |
| C45 | C49 | 1.397360 |
| C46 | C50 | 1.396039 |
| C46 | H48 | 1.092792 |
| C49 | C53 | 1.395575 |
| C49 | H51 | 1.090929 |
| C50 | H52 | 1.090681 |
| C50 | C54 | 1.396757 |
| N55 | C57 | 1.318929 |
| N56 | C58 | 1.314972 |
| C57 | C81 | 1.460790 |
| C57 | N59 | 1.367965 |
| C58 | N60 | 1.379957 |
| C58 | C82 | 1.455300 |
| N59 | C61 | 1.369152 |
| N60 | C62 | 1.380094 |
| C61 | C63 | 1.461521 |
| C61 | N83 | 1.317499 |
| C62 | N84 | 1.315021 |
| C62 | C64 | 1.455342 |
| C63 | C81 | 1.408343 |
| C63 | C65 | 1.394915 |
| C64 | C66 | 1.396871 |
| C64 | C82 | 1.407654 |
| C65 | C69 | 1.397813 |
| C65 | H67 | 1.090905 |
| C66 | H68 | 1.090680 |
| C66 | C70 | 1.395940 |
| C69 | C73 | 1.408881 |
| C69 | H71 | 1.092936 |
| C70 | H72 | 1.092820 |
| C70 | C74 | 1.410961 |
| C73 | H75 | 1.092915 |
| C73 | C77 | 1.397790 |
| C74 | H76 | 1.092804 |
| C74 | C78 | 1.395945 |
| C77 | C81 | 1.394814 |
| C77 | H79 | 1.090920 |
| C78 | H80 | 1.090699 |
| C78 | C82 | 1.396883 |
| N83 | C85 | 1.319922 |
| N84 | C86 | 1.315148 |
| C85 | N87 | 1.366666 |
| C85 | C107 | 1.461259 |
| C86 | C108 | 1.455506 |
| C86 | N88 | 1.379499 |
| N87 | C89 | 1.370067 |
| N88 | C90 | 1.379541 |
| C89 | C91 | 1.461071 |
| C89 | N109 | 1.317589 |
| C90 | C92 | 1.455453 |
| C90 | N110 | 1.315061 |
| C91 | C93 | 1.395531 |
| C91 | C107 | 1.409228 |
| C92 | C94 | 1.396812 |
| C92 | C108 | 1.407723 |
| C93 | C97 | 1.397555 |
| C93 | H95 | 1.090964 |
| C94 | H96 | 1.090699 |
| C94 | C98 | 1.395996 |
| C97 | C101 | 1.409425 |
| C97 | H99 | 1.092987 |
| C98 | H100 | 1.092814 |
| C98 | C102 | 1.410891 |
| C101 | H114 | 1.092965 |
| C101 | C103 | 1.397519 |
| C102 | H115 | 1.092819 |
| C102 | C104 | 1.396008 |
| C103 | C107 | 1.395451 |
| C103 | H105 | 1.090899 |
| C104 | C108 | 1.396815 |
| C104 | H106 | 1.090671 |
| O116 | H117 | 0.963762 |
| O118 | H120 | 0.969489 |
| O118 | O119 | 1.450527 |
| O119 | H121 | 0.993212 |
Solvation input
| CPCM Dielectric | -0.08032329774831Eh |
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 | -6143.08058340129992 | Eh |
| Nuclear Repulsion | 19247.49169933637313 | Eh |
| Electronic Energy | -25390.50287046035373 | Eh |
| One Electron Energy | -46808.27835175885411 | Eh |
| Two Electron Energy | 21417.77548129850038 | Eh |
| Potential Energy | -12265.37641902696123 | Eh |
| Kinetic Energy | 6122.29583562566040 | Eh |
| Virial Ratio | 2.00339492705575 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.511840811 | 0.259965859 | 0.771806670 |
| y | 2.604926646 | -3.542023919 | -0.937097273 |
| z | 6.345883610 | -11.053301824 | -4.707418215 |
| μ [Debye] | 12.356804798 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6143.0805834 | Eh |
| Dispersion correction | -0.45800256 | Eh |
| Final Single Point Energy | -6143.53858596 | Eh |
| CPCM Dielectric | -0.0803233 | Eh |
| Nuclear Repulsion | 19247.49169934 | Eh |
| <S^2> | 0.784 | (expected value: 0) |
Report data
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