GENERAL INFO
| Title: | /Frequency TS4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501018 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C64H35Fe2N17O3 |
| Calculation type: | Geometry optimization TS |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N59 | 1.972061 |
| Fe1 | N111 | 1.695191 |
| Fe1 | N87 | 1.973675 |
| Fe1 | N31 | 1.970003 |
| Fe1 | N5 | 1.968897 |
| Fe2 | N32 | 1.962429 |
| Fe2 | N111 | 1.605701 |
| Fe2 | N6 | 1.963853 |
| Fe2 | N60 | 1.961918 |
| Fe2 | N88 | 1.963578 |
| C3 | N5 | 1.372413 |
| C3 | C25 | 1.460285 |
| C3 | N109 | 1.317643 |
| C4 | N110 | 1.316882 |
| C4 | C26 | 1.457853 |
| C4 | N6 | 1.376530 |
| N5 | C7 | 1.373196 |
| N6 | C8 | 1.376399 |
| C7 | N27 | 1.317300 |
| C7 | C9 | 1.459487 |
| C8 | C10 | 1.457632 |
| C8 | N28 | 1.316885 |
| C9 | C11 | 1.395129 |
| C9 | C25 | 1.407743 |
| C10 | C12 | 1.396703 |
| C10 | C26 | 1.408192 |
| C11 | H13 | 1.090785 |
| C11 | C15 | 1.397622 |
| C12 | H14 | 1.090883 |
| C12 | C16 | 1.396452 |
| C15 | C19 | 1.409140 |
| C15 | H17 | 1.092913 |
| C16 | H18 | 1.092944 |
| C16 | C20 | 1.410563 |
| C19 | H112 | 1.092914 |
| C19 | C21 | 1.397640 |
| C20 | H113 | 1.092945 |
| C20 | C22 | 1.396440 |
| C21 | C25 | 1.395157 |
| C21 | H23 | 1.090846 |
| C22 | H24 | 1.090835 |
| C22 | C26 | 1.396650 |
| N27 | C29 | 1.321156 |
| N28 | C30 | 1.316774 |
| C29 | C53 | 1.457471 |
| C29 | N31 | 1.371814 |
| C30 | N32 | 1.376664 |
| C30 | C54 | 1.457746 |
| N31 | C33 | 1.373837 |
| N32 | C34 | 1.376373 |
| C33 | C35 | 1.456909 |
| C33 | N55 | 1.321396 |
| C34 | N56 | 1.316902 |
| C34 | C36 | 1.457837 |
| C35 | C53 | 1.410277 |
| C35 | C37 | 1.396947 |
| C36 | C38 | 1.396674 |
| C36 | C54 | 1.408283 |
| C37 | C41 | 1.396342 |
| C37 | H39 | 1.090911 |
| C38 | H40 | 1.090796 |
| C38 | C42 | 1.396454 |
| C41 | H43 | 1.092925 |
| C41 | C45 | 1.410533 |
| C42 | H44 | 1.092950 |
| C42 | C46 | 1.410564 |
| C45 | C49 | 1.396286 |
| C45 | H47 | 1.092868 |
| C46 | C50 | 1.396422 |
| C46 | H48 | 1.092953 |
| C49 | C53 | 1.396831 |
| C49 | H51 | 1.090853 |
| C50 | H52 | 1.090807 |
| C50 | C54 | 1.396671 |
| N55 | C57 | 1.323024 |
| N56 | C58 | 1.316807 |
| C57 | C81 | 1.457879 |
| C57 | N59 | 1.373354 |
| C58 | C82 | 1.457773 |
| C58 | N60 | 1.376656 |
| N59 | C61 | 1.371917 |
| N60 | C62 | 1.376699 |
| C61 | N83 | 1.320168 |
| C61 | C63 | 1.457832 |
| C62 | N84 | 1.316757 |
| C62 | C64 | 1.457748 |
| C63 | C81 | 1.410103 |
| C63 | C65 | 1.396734 |
| C64 | C66 | 1.396571 |
| C64 | C82 | 1.408139 |
| C65 | C69 | 1.396411 |
| C65 | H67 | 1.090912 |
| C66 | H68 | 1.090798 |
| C66 | C70 | 1.396463 |
| C69 | C73 | 1.410616 |
| C69 | H71 | 1.092916 |
| C70 | H72 | 1.092920 |
| C70 | C74 | 1.410478 |
| C73 | H75 | 1.092935 |
| C73 | C77 | 1.396376 |
| C74 | C78 | 1.396485 |
| C74 | H76 | 1.092935 |
| C77 | C81 | 1.397192 |
| C77 | H79 | 1.091012 |
| C78 | H80 | 1.090823 |
| C78 | C82 | 1.396605 |
| N83 | C85 | 1.315809 |
| N84 | C86 | 1.316799 |
| C85 | N87 | 1.376108 |
| C85 | C107 | 1.459946 |
| C86 | C108 | 1.457720 |
| C86 | N88 | 1.376492 |
| N87 | C89 | 1.371682 |
| N88 | C90 | 1.376529 |
| C89 | C91 | 1.459979 |
| C89 | N109 | 1.318698 |
| C90 | N110 | 1.316909 |
| C90 | C92 | 1.457839 |
| C91 | C93 | 1.395657 |
| C91 | C107 | 1.408275 |
| C92 | C94 | 1.396624 |
| C92 | C108 | 1.408198 |
| C93 | H95 | 1.090817 |
| C93 | C97 | 1.397306 |
| C94 | C98 | 1.396442 |
| C94 | H96 | 1.090811 |
| C97 | C101 | 1.409689 |
| C97 | H99 | 1.092928 |
| C98 | H100 | 1.092944 |
| C98 | C102 | 1.410510 |
| C101 | C103 | 1.397360 |
| C101 | H114 | 1.092961 |
| C102 | H115 | 1.092916 |
| C102 | C104 | 1.396459 |
| C103 | C107 | 1.395681 |
| C103 | H105 | 1.090821 |
| C104 | C108 | 1.396657 |
| C104 | H106 | 1.090820 |
| O116 | H117 | 0.963092 |
| O116 | H121 | 0.967691 |
| O118 | O119 | 1.324745 |
| O118 | H120 | 0.982543 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6140.41575802450734 | Eh |
| Nuclear Repulsion | 19128.03897151110868 | Eh |
| Electronic Energy | -25268.45471282102517 | Eh |
| One Electron Energy | -46564.73222289422847 | Eh |
| Two Electron Energy | 21296.27751007320330 | Eh |
| Potential Energy | -12246.26343758743315 | Eh |
| Kinetic Energy | 6105.84767956292671 | Eh |
| Virial Ratio | 2.00566147081875 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.445614164 | -3.939115246 | -0.493501083 |
| y | 1.655269751 | -1.116109467 | 0.539160285 |
| z | 9.250722020 | -10.541437740 | -1.290715719 |
| μ [Debye] | 3.770253522 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6140.41575802 | Eh |
| Dispersion correction | -0.45655571 | Eh |
| Final Single Point Energy | -6140.87590746 | Eh |
| Nuclear Repulsion | 19128.03897151 | Eh |
| Zero point vibrational energy | 0.87815687 | Eh |
| <S^2> | 1.997 | (expected value: 0) |
| Total enthalpy | -6139.93296399 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.10712417 | Eh |
| Rotational entropy | 0.01935857 | Eh |
| Translational entropy | 0.02239267 | Eh |
| Final entropy | 0.14887542 | Eh |
| Final Gibbs free energy | -6140.07875215 | Eh |
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