GENERAL INFO
| Title: | /Single-point Fe-CH3OH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500974 |
| Program: | Orca 6.1.1 - RELEASE |
| Author: | Phung, Quan |
| Formula: | C65H36Fe2N17O |
| Calculation type: | Single point |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N111 | 1.697538 |
| Fe1 | N59 | 1.977320 |
| Fe1 | N87 | 1.977827 |
| Fe1 | N31 | 1.983741 |
| Fe1 | N5 | 1.981360 |
| Fe2 | N60 | 1.963510 |
| Fe2 | N88 | 1.963453 |
| Fe2 | N6 | 1.964015 |
| Fe2 | N111 | 1.613305 |
| Fe2 | N32 | 1.963929 |
| C3 | C25 | 1.459429 |
| C3 | N5 | 1.372648 |
| C3 | N109 | 1.320632 |
| C4 | C26 | 1.458110 |
| C4 | N6 | 1.375846 |
| C4 | N110 | 1.317117 |
| N5 | C7 | 1.373195 |
| N6 | C8 | 1.375895 |
| C7 | C9 | 1.459487 |
| C7 | N27 | 1.320722 |
| C8 | N28 | 1.317085 |
| C8 | C10 | 1.458128 |
| C9 | C11 | 1.396498 |
| C9 | C25 | 1.410743 |
| C10 | C12 | 1.396502 |
| C10 | C26 | 1.408222 |
| C11 | H13 | 1.090939 |
| C11 | C15 | 1.396790 |
| C12 | H14 | 1.090816 |
| C12 | C16 | 1.396562 |
| C15 | H17 | 1.093020 |
| C15 | C19 | 1.410170 |
| C16 | H18 | 1.092991 |
| C16 | C20 | 1.410416 |
| C19 | C21 | 1.396775 |
| C19 | H112 | 1.093016 |
| C20 | H113 | 1.092993 |
| C20 | C22 | 1.396571 |
| C21 | C25 | 1.396495 |
| C21 | H23 | 1.090903 |
| C22 | H24 | 1.090821 |
| C22 | C26 | 1.396512 |
| N27 | C29 | 1.319872 |
| N28 | C30 | 1.317114 |
| C29 | N31 | 1.374951 |
| C29 | C53 | 1.459267 |
| C30 | C54 | 1.458046 |
| C30 | N32 | 1.375878 |
| N31 | C33 | 1.373494 |
| N32 | C34 | 1.375893 |
| C33 | C35 | 1.459395 |
| C33 | N55 | 1.320332 |
| C34 | N56 | 1.317161 |
| C34 | C36 | 1.458129 |
| C35 | C37 | 1.396529 |
| C35 | C53 | 1.410657 |
| C36 | C38 | 1.396555 |
| C36 | C54 | 1.408250 |
| C37 | C41 | 1.396665 |
| C37 | H39 | 1.090885 |
| C38 | H40 | 1.090820 |
| C38 | C42 | 1.396551 |
| C41 | C45 | 1.410271 |
| C41 | H43 | 1.093011 |
| C42 | H44 | 1.093000 |
| C42 | C46 | 1.410462 |
| C45 | H47 | 1.093020 |
| C45 | C49 | 1.396681 |
| C46 | C50 | 1.396542 |
| C46 | H48 | 1.092988 |
| C49 | C53 | 1.396584 |
| C49 | H51 | 1.090908 |
| C50 | C54 | 1.396550 |
| C50 | H52 | 1.090834 |
| N55 | C57 | 1.319795 |
| N56 | C58 | 1.317194 |
| C57 | N59 | 1.371586 |
| C57 | C81 | 1.461124 |
| C58 | N60 | 1.375893 |
| C58 | C82 | 1.458084 |
| N59 | C61 | 1.370952 |
| N60 | C62 | 1.375869 |
| C61 | C63 | 1.461192 |
| C61 | N83 | 1.319775 |
| C62 | C64 | 1.458031 |
| C62 | N84 | 1.317156 |
| C63 | C65 | 1.395530 |
| C63 | C81 | 1.409661 |
| C64 | C66 | 1.396578 |
| C64 | C82 | 1.408290 |
| C65 | C69 | 1.397575 |
| C65 | H67 | 1.090908 |
| C66 | H68 | 1.090826 |
| C66 | C70 | 1.396531 |
| C69 | H71 | 1.093014 |
| C69 | C73 | 1.409357 |
| C70 | H72 | 1.092999 |
| C70 | C74 | 1.410485 |
| C73 | C77 | 1.397575 |
| C73 | H75 | 1.093018 |
| C74 | C78 | 1.396527 |
| C74 | H76 | 1.093003 |
| C77 | C81 | 1.395570 |
| C77 | H79 | 1.090925 |
| C78 | H80 | 1.090816 |
| C78 | C82 | 1.396575 |
| N83 | C85 | 1.320014 |
| N84 | C86 | 1.317112 |
| C85 | N87 | 1.371908 |
| C85 | C107 | 1.460380 |
| C86 | C108 | 1.458093 |
| C86 | N88 | 1.375926 |
| N87 | C89 | 1.373362 |
| N88 | C90 | 1.375899 |
| C89 | C91 | 1.460153 |
| C89 | N109 | 1.319528 |
| C90 | C92 | 1.458054 |
| C90 | N110 | 1.317137 |
| C91 | C93 | 1.396140 |
| C91 | C107 | 1.410220 |
| C92 | C94 | 1.396532 |
| C92 | C108 | 1.408232 |
| C93 | C97 | 1.397105 |
| C93 | H95 | 1.090918 |
| C94 | H96 | 1.090822 |
| C94 | C98 | 1.396547 |
| C97 | C101 | 1.409839 |
| C97 | H99 | 1.093018 |
| C98 | H100 | 1.092999 |
| C98 | C102 | 1.410455 |
| C101 | H114 | 1.093008 |
| C101 | C103 | 1.397114 |
| C102 | H115 | 1.093004 |
| C102 | C104 | 1.396556 |
| C103 | C107 | 1.396051 |
| C103 | H105 | 1.090904 |
| C104 | H106 | 1.090814 |
| C104 | C108 | 1.396535 |
| O116 | H121 | 0.963753 |
| O116 | C117 | 1.427355 |
| C117 | H118 | 1.092614 |
| C117 | H119 | 1.093178 |
| C117 | H120 | 1.087836 |
Solvation input
| CPCM Dielectric | -0.06062971176714Eh |
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 | -6031.41208759862093 | Eh |
| Nuclear Repulsion | 18666.57368994545322 | Eh |
| Electronic Energy | -24697.93679416220766 | Eh |
| One Electron Energy | -45497.68162897371803 | Eh |
| Two Electron Energy | 20799.74483481151037 | Eh |
| Potential Energy | -12042.36324774115928 | Eh |
| Kinetic Energy | 6010.95116014253927 | Eh |
| Virial Ratio | 2.00340394172419 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.092053483 | -0.428301922 | 0.663751561 |
| y | -3.394528865 | 3.099686945 | -0.294841919 |
| z | 15.188055922 | -14.386302682 | 0.801753241 |
| μ [Debye] | 2.749734594 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -6031.4120876 | Eh |
| Dispersion correction | -0.45812175 | Eh |
| Final Single Point Energy | -6031.87020935 | Eh |
| CPCM Dielectric | -0.06062971 | Eh |
| Nuclear Repulsion | 18666.57368995 | Eh |
| <S^2> | 1.786 | (expected value: 0.75) |
Report data
This HTML file
