GENERAL INFO
| Title: | Mossbauer-Fe(Lopen)(MeCN)2-sextet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27158 |
| Program: | Orca 4.0.1.2 - RELEASE |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C25H30FeN7 |
| Calculation type: | Single point |
| Method: | DFT TightPNO ( B3LYP/G D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 6 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N58 | 2.175856 |
| Fe1 | N2 | 2.171471 |
| Fe1 | N52 | 2.156745 |
| Fe1 | N22 | 2.146739 |
| N2 | C4 | 1.346753 |
| N2 | C3 | 1.345434 |
| C3 | C5 | 1.390753 |
| C3 | H6 | 1.084361 |
| C4 | C37 | 1.509754 |
| C4 | C7 | 1.395120 |
| C5 | C8 | 1.396648 |
| C5 | H9 | 1.084974 |
| C7 | C8 | 1.394265 |
| C7 | H10 | 1.085601 |
| C8 | H11 | 1.086014 |
| N12 | C13 | 1.345575 |
| N12 | C14 | 1.343428 |
| C13 | C40 | 1.518515 |
| C13 | C15 | 1.400754 |
| C14 | C16 | 1.394896 |
| C14 | H17 | 1.088130 |
| C15 | C18 | 1.393855 |
| C15 | H19 | 1.085960 |
| C16 | C18 | 1.397732 |
| C16 | H20 | 1.085810 |
| C18 | H21 | 1.086672 |
| N22 | C24 | 1.346190 |
| N22 | C23 | 1.344378 |
| C23 | C25 | 1.390534 |
| C23 | H26 | 1.086019 |
| C24 | C34 | 1.508762 |
| C24 | C27 | 1.394145 |
| C25 | C28 | 1.397374 |
| C25 | H29 | 1.084899 |
| C27 | C28 | 1.395691 |
| C27 | H30 | 1.085358 |
| C28 | H31 | 1.086018 |
| N32 | C46 | 1.487719 |
| N32 | C37 | 1.482905 |
| N32 | C34 | 1.481983 |
| N33 | C43 | 1.460865 |
| N33 | C40 | 1.459695 |
| N33 | C49 | 1.383661 |
| C34 | H36 | 1.097743 |
| C34 | H35 | 1.095050 |
| C37 | H38 | 1.096440 |
| C37 | H39 | 1.095135 |
| C40 | H41 | 1.094885 |
| C40 | H42 | 1.090893 |
| C43 | C46 | 1.525065 |
| C43 | H45 | 1.101097 |
| C43 | H44 | 1.092169 |
| C46 | H47 | 1.099856 |
| C46 | H48 | 1.092561 |
| C49 | H50 | 1.085669 |
| C49 | H51 | 1.084996 |
| N52 | C53 | 1.157510 |
| C53 | C54 | 1.450661 |
| C54 | H57 | 1.095058 |
| C54 | H55 | 1.094934 |
| C54 | H56 | 1.094844 |
| N58 | C59 | 1.157487 |
| C59 | C60 | 1.450469 |
| C60 | H62 | 1.095663 |
| C60 | H61 | 1.094792 |
| C60 | H63 | 1.094649 |
Solvation input
| CPCM Dielectric | -0.22597614Eh |
Parameters: |
|
| Epsilon | 35.6880 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Fe | 1.9400 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2618.00388480 | Eh |
| Nuclear Repulsion | 4067.99813008 | Eh |
| Electronic Energy | -6686.00201489 | Eh |
| One Electron Energy | -11626.01818302 | Eh |
| Two Electron Energy | 4940.01616813 | Eh |
| Potential Energy | -5226.52209140 | Eh |
| Kinetic Energy | 2608.51820660 | Eh |
| Virial Ratio | 2.00363642 | |
| Dispersion correction | -0.160971464 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.62342 | 0.26070 | -0.36272 |
| y | 3.37967 | -2.89061 | 0.48905 |
| z | 13.63040 | -17.10733 | -3.47693 |
| μ [Debye] | 8.97215 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2618.0038848 | Eh |
| CPCM Dielectric | -0.22597614 | Eh |
| Nuclear Repulsion | 4067.99813008 | Eh |
| <S^2> | 8.763 | (expected value: 8.75) |
| Dispersion correction | -0.160971464 | Eh |
Report data
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