GENERAL INFO
| Title: | /Frequency FeH2O2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/501021 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C64H34Fe2N17O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N111 | 1.694813 |
| Fe1 | N31 | 1.972340 |
| Fe1 | N5 | 1.976649 |
| Fe1 | N59 | 1.975321 |
| Fe1 | N87 | 1.982651 |
| Fe2 | N111 | 1.611419 |
| Fe2 | N6 | 1.963486 |
| Fe2 | N88 | 1.964127 |
| Fe2 | N60 | 1.963368 |
| Fe2 | N32 | 1.962799 |
| C3 | N109 | 1.319272 |
| C3 | N5 | 1.373166 |
| C3 | C25 | 1.459768 |
| C4 | N110 | 1.317134 |
| C4 | C26 | 1.458116 |
| C4 | N6 | 1.376021 |
| N5 | C7 | 1.371613 |
| N6 | C8 | 1.375890 |
| C7 | N27 | 1.319942 |
| C7 | C9 | 1.459857 |
| C8 | N28 | 1.317082 |
| C8 | C10 | 1.457967 |
| C9 | C11 | 1.396130 |
| C9 | C25 | 1.409719 |
| C10 | C12 | 1.396547 |
| C10 | C26 | 1.408285 |
| C11 | H13 | 1.090905 |
| C11 | C15 | 1.397031 |
| C12 | H14 | 1.090822 |
| C12 | C16 | 1.396526 |
| C15 | H17 | 1.093026 |
| C15 | C19 | 1.409951 |
| C16 | H18 | 1.092987 |
| C16 | C20 | 1.410467 |
| C19 | H112 | 1.093029 |
| C19 | C21 | 1.397025 |
| C20 | H113 | 1.093000 |
| C20 | C22 | 1.396534 |
| C21 | C25 | 1.396146 |
| C21 | H23 | 1.090934 |
| C22 | H24 | 1.090816 |
| C22 | C26 | 1.396547 |
| N27 | C29 | 1.318956 |
| N28 | C30 | 1.317007 |
| C29 | N31 | 1.372565 |
| C29 | C53 | 1.460276 |
| C30 | C54 | 1.458048 |
| C30 | N32 | 1.376068 |
| N31 | C33 | 1.372244 |
| N32 | C34 | 1.375992 |
| C33 | C35 | 1.460306 |
| C33 | N55 | 1.318575 |
| C34 | C36 | 1.457996 |
| C34 | N56 | 1.317064 |
| C35 | C37 | 1.396037 |
| C35 | C53 | 1.409560 |
| C36 | C38 | 1.396490 |
| C36 | C54 | 1.408207 |
| C37 | C41 | 1.397175 |
| C37 | H39 | 1.090921 |
| C38 | H40 | 1.090815 |
| C38 | C42 | 1.396554 |
| C41 | C45 | 1.409871 |
| C41 | H43 | 1.093032 |
| C42 | H44 | 1.092998 |
| C42 | C46 | 1.410407 |
| C45 | H47 | 1.093031 |
| C45 | C49 | 1.397171 |
| C46 | C50 | 1.396551 |
| C46 | H48 | 1.092990 |
| C49 | C53 | 1.396053 |
| C49 | H51 | 1.090934 |
| C50 | C54 | 1.396479 |
| C50 | H52 | 1.090805 |
| N55 | C57 | 1.319041 |
| N56 | C58 | 1.317059 |
| C57 | C81 | 1.460020 |
| C57 | N59 | 1.371424 |
| C58 | C82 | 1.458012 |
| C58 | N60 | 1.375933 |
| N59 | C61 | 1.373015 |
| N60 | C62 | 1.376001 |
| C61 | C63 | 1.459854 |
| C61 | N83 | 1.319481 |
| C62 | C64 | 1.458075 |
| C62 | N84 | 1.317070 |
| C63 | C65 | 1.396047 |
| C63 | C81 | 1.409531 |
| C64 | C66 | 1.396507 |
| C64 | C82 | 1.408237 |
| C65 | C69 | 1.397124 |
| C65 | H67 | 1.090941 |
| C66 | H68 | 1.090811 |
| C66 | C70 | 1.396549 |
| C69 | C73 | 1.409836 |
| C69 | H71 | 1.093028 |
| C70 | H72 | 1.092994 |
| C70 | C74 | 1.410435 |
| C73 | H75 | 1.093027 |
| C73 | C77 | 1.397135 |
| C74 | H76 | 1.092992 |
| C74 | C78 | 1.396553 |
| C77 | C81 | 1.395942 |
| C77 | H79 | 1.090895 |
| C78 | H80 | 1.090823 |
| C78 | C82 | 1.396507 |
| N83 | C85 | 1.320001 |
| N84 | C86 | 1.317092 |
| C85 | N87 | 1.374836 |
| C85 | C107 | 1.458395 |
| C86 | C108 | 1.458021 |
| C86 | N88 | 1.375939 |
| N87 | C89 | 1.375061 |
| N88 | C90 | 1.375889 |
| C89 | C91 | 1.458450 |
| C89 | N109 | 1.319377 |
| C90 | N110 | 1.317188 |
| C90 | C92 | 1.458092 |
| C91 | C107 | 1.410486 |
| C91 | C93 | 1.396901 |
| C92 | C94 | 1.396564 |
| C92 | C108 | 1.408303 |
| C93 | C97 | 1.396336 |
| C93 | H95 | 1.090905 |
| C94 | C98 | 1.396534 |
| C94 | H96 | 1.090819 |
| C97 | C101 | 1.410658 |
| C97 | H99 | 1.093021 |
| C98 | H100 | 1.093001 |
| C98 | C102 | 1.410471 |
| C101 | H114 | 1.093017 |
| C101 | C103 | 1.396327 |
| C102 | H115 | 1.092989 |
| C102 | C104 | 1.396520 |
| C103 | C107 | 1.396927 |
| C103 | H105 | 1.090904 |
| C104 | H106 | 1.090826 |
| C104 | C108 | 1.396549 |
| O116 | O117 | 1.450033 |
| O116 | H118 | 0.968218 |
| O117 | H119 | 0.969564 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -6064.60663593751360 | Eh |
| Nuclear Repulsion | 18824.19658391769190 | Eh |
| Electronic Energy | -24888.80318791116588 | Eh |
| One Electron Energy | -45854.38483262024238 | Eh |
| Two Electron Energy | 20965.58164470907650 | Eh |
| Potential Energy | -12097.60116268650017 | Eh |
| Kinetic Energy | 6032.99452674898748 | Eh |
| Virial Ratio | 2.00523987035764 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.274416020 | 0.298337059 | 0.023921039 |
| y | 0.475668508 | -0.458662345 | 0.017006162 |
| z | 6.445956511 | -5.617198467 | 0.828758044 |
| μ [Debye] | 2.107856119 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6064.60663594 | Eh |
| Dispersion correction | -0.4524021 | Eh |
| Final Single Point Energy | -6065.07806228 | Eh |
| Nuclear Repulsion | 18824.19658392 | Eh |
| Zero point vibrational energy | 0.86655856 | Eh |
| <S^2> | 1.768 | (expected value: 0.75) |
| Total enthalpy | -6064.14931606 | Eh |
| Electronic entropy | 0.00065446 | Eh |
| Vibrational entropy | 0.10262222 | Eh |
| Rotational entropy | 0.01932075 | Eh |
| Translational entropy | 0.02237248 | Eh |
| Final entropy | 0.14496991 | Eh |
| Final Gibbs free energy | -6064.29428597 | Eh |
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