GENERAL INFO
| Title: | Mossbauer-Fe(Lopen)(MeCN)2-doublet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27160 |
| 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 | 2 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N32 | 2.085225 |
| Fe1 | N22 | 2.073863 |
| Fe1 | N2 | 2.023410 |
| Fe1 | N58 | 1.974334 |
| Fe1 | N52 | 1.968957 |
| N2 | C4 | 1.349468 |
| N2 | C3 | 1.349392 |
| C3 | C5 | 1.388008 |
| C3 | H6 | 1.082394 |
| C4 | C37 | 1.504023 |
| C4 | C7 | 1.395593 |
| C5 | C8 | 1.397578 |
| C5 | H9 | 1.084825 |
| C7 | C8 | 1.392255 |
| C7 | H10 | 1.085366 |
| C8 | H11 | 1.085922 |
| N12 | C13 | 1.346792 |
| N12 | C14 | 1.342232 |
| C13 | C40 | 1.512334 |
| C13 | C15 | 1.400419 |
| C14 | C16 | 1.395877 |
| C14 | H17 | 1.087839 |
| C15 | C18 | 1.395111 |
| C15 | H19 | 1.085185 |
| C16 | C18 | 1.395926 |
| C16 | H20 | 1.085819 |
| C18 | H21 | 1.086465 |
| N22 | C24 | 1.353794 |
| N22 | C23 | 1.342523 |
| C23 | C25 | 1.391916 |
| C23 | H26 | 1.084935 |
| C24 | C34 | 1.512145 |
| C24 | C27 | 1.392538 |
| C25 | C28 | 1.396327 |
| C25 | H29 | 1.084891 |
| C27 | C28 | 1.395870 |
| C27 | H30 | 1.085397 |
| C28 | H31 | 1.085975 |
| N32 | C37 | 1.497551 |
| N32 | C46 | 1.490562 |
| N32 | C34 | 1.489562 |
| N33 | C40 | 1.495606 |
| N33 | C43 | 1.492017 |
| N33 | C49 | 1.401158 |
| C34 | H36 | 1.095427 |
| C34 | H35 | 1.093254 |
| C37 | H38 | 1.094231 |
| C37 | H39 | 1.094013 |
| C40 | H41 | 1.092326 |
| C40 | H42 | 1.087383 |
| C43 | C46 | 1.522574 |
| C43 | H45 | 1.094559 |
| C43 | H44 | 1.091611 |
| C46 | H47 | 1.097486 |
| C46 | H48 | 1.091806 |
| C49 | H50 | 1.083386 |
| C49 | H51 | 1.081753 |
| N52 | C53 | 1.156598 |
| C53 | C54 | 1.451237 |
| C54 | H55 | 1.095013 |
| C54 | H57 | 1.094951 |
| C54 | H56 | 1.094886 |
| N58 | C59 | 1.155868 |
| C59 | C60 | 1.451106 |
| C60 | H62 | 1.095185 |
| C60 | H61 | 1.094901 |
| C60 | H63 | 1.094891 |
Solvation input
| CPCM Dielectric | -0.23127943Eh |
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 | -2618.00971448 | Eh |
| Nuclear Repulsion | 4168.32572676 | Eh |
| Electronic Energy | -6786.33544124 | Eh |
| One Electron Energy | -11827.01435681 | Eh |
| Two Electron Energy | 5040.67891557 | Eh |
| Potential Energy | -5226.38157818 | Eh |
| Kinetic Energy | 2608.37186370 | Eh |
| Virial Ratio | 2.00369497 | |
| Dispersion correction | -0.168375000 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.07317 | 1.53385 | -0.53931 |
| y | 4.66591 | -4.48032 | 0.18559 |
| z | 6.47910 | -9.91324 | -3.43414 |
| μ [Debye] | 8.84845 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2618.00971448 | Eh |
| CPCM Dielectric | -0.23127943 | Eh |
| Nuclear Repulsion | 4168.32572676 | Eh |
| <S^2> | 0.992 | (expected value: 0.75) |
| Dispersion correction | -0.168375000 | Eh |
Report data
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