GENERAL INFO
| Title: | /Frequency FeOH-CH3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500991 |
| 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 | N59 | 1.971906 |
| Fe1 | O116 | 1.839951 |
| Fe1 | N111 | 1.687429 |
| Fe1 | N87 | 1.976064 |
| Fe1 | N31 | 1.975666 |
| Fe1 | N5 | 1.970506 |
| Fe2 | N60 | 1.955374 |
| Fe2 | N32 | 1.958811 |
| Fe2 | N111 | 1.600903 |
| Fe2 | N88 | 1.957474 |
| Fe2 | N6 | 1.958324 |
| C3 | C25 | 1.459491 |
| C3 | N5 | 1.371316 |
| C3 | N109 | 1.319471 |
| C4 | N110 | 1.315405 |
| C4 | C26 | 1.455982 |
| C4 | N6 | 1.378957 |
| N5 | C7 | 1.371658 |
| N6 | C8 | 1.379086 |
| C7 | C9 | 1.458489 |
| C7 | N27 | 1.319327 |
| C8 | C10 | 1.455995 |
| C8 | N28 | 1.315399 |
| C9 | C11 | 1.396546 |
| C9 | C25 | 1.410334 |
| C10 | C12 | 1.396740 |
| C10 | C26 | 1.407674 |
| C11 | C15 | 1.396635 |
| C11 | H13 | 1.090894 |
| C12 | H14 | 1.090725 |
| C12 | C16 | 1.396118 |
| C15 | C19 | 1.410344 |
| C15 | H17 | 1.092992 |
| C16 | H18 | 1.092873 |
| C16 | C20 | 1.410800 |
| C19 | C21 | 1.396637 |
| C19 | H112 | 1.092992 |
| C20 | H113 | 1.092871 |
| C20 | C22 | 1.396109 |
| C21 | C25 | 1.396824 |
| C21 | H23 | 1.090936 |
| C22 | H24 | 1.090724 |
| C22 | C26 | 1.396764 |
| N27 | C29 | 1.319058 |
| N28 | C30 | 1.315471 |
| C29 | C53 | 1.460919 |
| C29 | N31 | 1.368966 |
| C30 | C54 | 1.456079 |
| C30 | N32 | 1.378688 |
| N31 | C33 | 1.367372 |
| N32 | C34 | 1.378458 |
| C33 | C35 | 1.461659 |
| C33 | N55 | 1.319618 |
| C34 | N56 | 1.315451 |
| C34 | C36 | 1.456232 |
| C35 | C53 | 1.409650 |
| C35 | C37 | 1.395611 |
| C36 | C38 | 1.396716 |
| C36 | C54 | 1.407738 |
| C37 | H39 | 1.090945 |
| C37 | C41 | 1.397472 |
| C38 | C42 | 1.396188 |
| C38 | H40 | 1.090703 |
| C41 | H43 | 1.093018 |
| C41 | C45 | 1.409488 |
| C42 | H44 | 1.092874 |
| C42 | C46 | 1.410736 |
| C45 | H47 | 1.093019 |
| C45 | C49 | 1.397451 |
| C46 | C50 | 1.396167 |
| C46 | H48 | 1.092864 |
| C49 | C53 | 1.395701 |
| C49 | H51 | 1.090994 |
| C50 | H52 | 1.090726 |
| C50 | C54 | 1.396656 |
| N55 | C57 | 1.318298 |
| N56 | C58 | 1.315360 |
| C57 | N59 | 1.368243 |
| C57 | C81 | 1.462195 |
| C58 | C82 | 1.455911 |
| C58 | N60 | 1.379220 |
| N59 | C61 | 1.367806 |
| N60 | C62 | 1.379160 |
| C61 | C63 | 1.462300 |
| C61 | N83 | 1.318685 |
| C62 | C64 | 1.455917 |
| C62 | N84 | 1.315426 |
| C63 | C65 | 1.395237 |
| C63 | C81 | 1.408856 |
| C64 | C66 | 1.396796 |
| C64 | C82 | 1.407647 |
| C65 | C69 | 1.397836 |
| C65 | H67 | 1.090961 |
| C66 | C70 | 1.396106 |
| C66 | H68 | 1.090712 |
| C69 | C73 | 1.409193 |
| C69 | H71 | 1.093029 |
| C70 | H72 | 1.092881 |
| C70 | C74 | 1.410870 |
| C73 | H75 | 1.093015 |
| C73 | C77 | 1.397832 |
| C74 | H76 | 1.092879 |
| C74 | C78 | 1.396077 |
| C77 | C81 | 1.395209 |
| C77 | H79 | 1.090968 |
| C78 | H80 | 1.090724 |
| C78 | C82 | 1.396803 |
| N83 | C85 | 1.319666 |
| N84 | C86 | 1.315535 |
| C85 | N87 | 1.366648 |
| C85 | C107 | 1.461940 |
| C86 | C108 | 1.456171 |
| C86 | N88 | 1.378642 |
| N87 | C89 | 1.368421 |
| N88 | C90 | 1.378746 |
| C89 | C91 | 1.461687 |
| C89 | N109 | 1.318568 |
| C90 | N110 | 1.315415 |
| C90 | C92 | 1.456041 |
| C91 | C93 | 1.395407 |
| C91 | C107 | 1.409368 |
| C92 | C94 | 1.396701 |
| C92 | C108 | 1.407745 |
| C93 | H95 | 1.090982 |
| C93 | C97 | 1.397684 |
| C94 | C98 | 1.396127 |
| C94 | H96 | 1.090723 |
| C97 | C101 | 1.409351 |
| C97 | H99 | 1.093030 |
| C98 | H100 | 1.092868 |
| C98 | C102 | 1.410770 |
| C101 | C103 | 1.397643 |
| C101 | H114 | 1.093018 |
| C102 | H115 | 1.092875 |
| C102 | C104 | 1.396185 |
| C103 | C107 | 1.395410 |
| C103 | H105 | 1.090965 |
| C104 | H106 | 1.090709 |
| C104 | C108 | 1.396734 |
| O116 | H121 | 0.968258 |
| C117 | H120 | 1.079199 |
| C117 | H119 | 1.079443 |
| C117 | H118 | 1.079034 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6028.69852634822655 | Eh |
| Nuclear Repulsion | 18742.73284769770544 | Eh |
| Electronic Energy | -24771.43130754937374 | Eh |
| One Electron Energy | -45637.17861171530967 | Eh |
| Two Electron Energy | 20865.74730416593593 | Eh |
| Potential Energy | -12023.05941613011419 | Eh |
| Kinetic Energy | 5994.36088978188764 | Eh |
| Virial Ratio | 2.00572832320204 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.756177148 | -6.510229071 | 0.245948076 |
| y | -4.063501254 | 3.917607106 | -0.145894148 |
| z | 14.082329757 | -15.549931679 | -1.467601922 |
| μ [Debye] | 3.800503103 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6028.69852635 | Eh |
| Dispersion correction | -0.45598482 | Eh |
| Final Single Point Energy | -6029.15451117 | Eh |
| Nuclear Repulsion | 18742.7328477 | Eh |
| Zero point vibrational energy | 0.88562521 | Eh |
| <S^2> | 1.681 | (expected value: 0.75) |
| Total enthalpy | -6028.20593376 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.10357976 | Eh |
| Rotational entropy | 0.01931441 | Eh |
| Translational entropy | 0.02237012 | Eh |
| Final entropy | 0.14591875 | Eh |
| Final Gibbs free energy | -6028.35185251 | Eh |
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