GENERAL INFO
| Title: | /Frequency FeO-CH4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500989 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C65H36Fe2N17O |
| Calculation type: | Single point Minimum |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | O116 | 1.635320 |
| Fe1 | N59 | 1.976979 |
| Fe1 | N111 | 1.962359 |
| Fe1 | N87 | 1.977896 |
| Fe1 | N31 | 1.977420 |
| Fe1 | N5 | 1.976893 |
| Fe2 | N88 | 1.948329 |
| Fe2 | N111 | 1.570353 |
| Fe2 | N6 | 1.967165 |
| Fe2 | N60 | 1.966333 |
| Fe2 | N32 | 1.948976 |
| C3 | C25 | 1.459844 |
| C3 | N5 | 1.369949 |
| C3 | N109 | 1.318724 |
| C4 | N110 | 1.315398 |
| C4 | C26 | 1.456628 |
| C4 | N6 | 1.375814 |
| N5 | C7 | 1.370619 |
| N6 | C8 | 1.375858 |
| C7 | C9 | 1.460204 |
| C7 | N27 | 1.318489 |
| C8 | C10 | 1.456540 |
| C8 | N28 | 1.315408 |
| C9 | C25 | 1.409088 |
| C9 | C11 | 1.395877 |
| C10 | C12 | 1.396328 |
| C10 | C26 | 1.407880 |
| C11 | C15 | 1.397231 |
| C11 | H13 | 1.090895 |
| C12 | H14 | 1.090655 |
| C12 | C16 | 1.396491 |
| C15 | H17 | 1.093001 |
| C15 | C19 | 1.409813 |
| C16 | H18 | 1.092836 |
| C16 | C20 | 1.410402 |
| C19 | H112 | 1.092997 |
| C19 | C21 | 1.397198 |
| C20 | H113 | 1.092833 |
| C20 | C22 | 1.396505 |
| C21 | C25 | 1.395558 |
| C21 | H23 | 1.090898 |
| C22 | H24 | 1.090640 |
| C22 | C26 | 1.396361 |
| N27 | C29 | 1.319146 |
| N28 | C30 | 1.314298 |
| C29 | C53 | 1.460391 |
| C29 | N31 | 1.369876 |
| C30 | C54 | 1.453977 |
| C30 | N32 | 1.383408 |
| N31 | C33 | 1.370137 |
| N32 | C34 | 1.383294 |
| C33 | C35 | 1.460554 |
| C33 | N55 | 1.318994 |
| C34 | N56 | 1.314309 |
| C34 | C36 | 1.453975 |
| C35 | C53 | 1.409313 |
| C35 | C37 | 1.395926 |
| C36 | C38 | 1.397566 |
| C36 | C54 | 1.407164 |
| C37 | H39 | 1.090951 |
| C37 | C41 | 1.397213 |
| C38 | C42 | 1.395278 |
| C38 | H40 | 1.090617 |
| C41 | H43 | 1.093046 |
| C41 | C45 | 1.409931 |
| C42 | H44 | 1.092831 |
| C42 | C46 | 1.411690 |
| C45 | H47 | 1.093036 |
| C45 | C49 | 1.397147 |
| C46 | C50 | 1.395268 |
| C46 | H48 | 1.092836 |
| C49 | C53 | 1.395940 |
| C49 | H51 | 1.090908 |
| C50 | H52 | 1.090621 |
| C50 | C54 | 1.397532 |
| N55 | C57 | 1.319140 |
| N56 | C58 | 1.315311 |
| C57 | C81 | 1.460333 |
| C57 | N59 | 1.370031 |
| C58 | C82 | 1.456561 |
| C58 | N60 | 1.375904 |
| N59 | C61 | 1.370269 |
| N60 | C62 | 1.375935 |
| C61 | N83 | 1.318993 |
| C61 | C63 | 1.460266 |
| C62 | C64 | 1.456656 |
| C62 | N84 | 1.315325 |
| C63 | C81 | 1.409342 |
| C63 | C65 | 1.395994 |
| C64 | C66 | 1.396324 |
| C64 | C82 | 1.407824 |
| C65 | C69 | 1.397092 |
| C65 | H67 | 1.090925 |
| C66 | C70 | 1.396523 |
| C66 | H68 | 1.090641 |
| C69 | H71 | 1.093033 |
| C69 | C73 | 1.410048 |
| C70 | C74 | 1.410389 |
| C70 | H72 | 1.092820 |
| C73 | C77 | 1.397148 |
| C73 | H75 | 1.093041 |
| C74 | H76 | 1.092834 |
| C74 | C78 | 1.396479 |
| C77 | C81 | 1.395949 |
| C77 | H79 | 1.090948 |
| C78 | H80 | 1.090639 |
| C78 | C82 | 1.396303 |
| N83 | C85 | 1.318642 |
| N84 | C86 | 1.314332 |
| C85 | N87 | 1.370633 |
| C85 | C107 | 1.460646 |
| C86 | N88 | 1.383263 |
| C86 | C108 | 1.454016 |
| N87 | C89 | 1.369635 |
| N88 | C90 | 1.383381 |
| C89 | C91 | 1.460391 |
| C89 | N109 | 1.319223 |
| C90 | N110 | 1.314301 |
| C90 | C92 | 1.453977 |
| C91 | C93 | 1.395867 |
| C91 | C107 | 1.409250 |
| C92 | C94 | 1.397532 |
| C92 | C108 | 1.407149 |
| C93 | H95 | 1.090941 |
| C93 | C97 | 1.397189 |
| C94 | C98 | 1.395251 |
| C94 | H96 | 1.090619 |
| C97 | C101 | 1.409897 |
| C97 | H99 | 1.093036 |
| C98 | H100 | 1.092829 |
| C98 | C102 | 1.411695 |
| C101 | C103 | 1.397168 |
| C101 | H114 | 1.093042 |
| C102 | H115 | 1.092817 |
| C102 | C104 | 1.395283 |
| C103 | C107 | 1.395966 |
| C103 | H105 | 1.090906 |
| C104 | H106 | 1.090620 |
| C104 | C108 | 1.397524 |
| C117 | H121 | 1.089063 |
| C117 | H118 | 1.089935 |
| C117 | H119 | 1.089608 |
| C117 | H120 | 1.089501 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6028.71109443677233 | Eh |
| Nuclear Repulsion | 18676.59630692323481 | Eh |
| Electronic Energy | -24705.30733402719852 | Eh |
| One Electron Energy | -45504.27432561642490 | Eh |
| Two Electron Energy | 20798.96699158922638 | Eh |
| Potential Energy | -12023.08391878797192 | Eh |
| Kinetic Energy | 5994.37282435119960 | Eh |
| Virial Ratio | 2.00572841748282 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.624574533 | -6.640576585 | -0.016002052 |
| y | -8.458462939 | 8.467712730 | 0.009249791 |
| z | 12.968784934 | -15.217822141 | -2.249037206 |
| μ [Debye] | 5.716791316 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6028.71109444 | Eh |
| Dispersion correction | -0.45162681 | Eh |
| Final Single Point Energy | -6029.16272124 | Eh |
| Nuclear Repulsion | 18676.59630692 | Eh |
| Zero point vibrational energy | 0.88781689 | Eh |
| <S^2> | 1.799 | (expected value: 0.75) |
| Total enthalpy | -6028.21189495 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.10437786 | Eh |
| Rotational entropy | 0.01932083 | Eh |
| Translational entropy | 0.02237012 | Eh |
| Final entropy | 0.14672327 | Eh |
| Final Gibbs free energy | -6028.35861822 | Eh |
Report data
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