GENERAL INFO
| Title: | Mossbauer-Fe(Lopen)(MeCN)-doublet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27175 |
| Program: | Orca 4.0.1.2 - RELEASE |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C23H27FeN6 |
| Calculation type: | Single point |
| Method: | DFT TightPNO ( B3LYP/G D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N32 | 2.127973 |
| Fe1 | N22 | 2.099488 |
| Fe1 | N12 | 2.092445 |
| Fe1 | N2 | 2.036228 |
| Fe1 | N52 | 1.961133 |
| N2 | C3 | 1.349574 |
| N2 | C4 | 1.348870 |
| C3 | C5 | 1.388004 |
| C3 | H6 | 1.083050 |
| C4 | C37 | 1.507150 |
| C4 | C7 | 1.396505 |
| C5 | C8 | 1.397929 |
| C5 | H9 | 1.084834 |
| C7 | C8 | 1.391916 |
| C7 | H10 | 1.085644 |
| C8 | H11 | 1.085977 |
| N12 | C13 | 1.350721 |
| N12 | C14 | 1.347859 |
| C13 | C40 | 1.509616 |
| C13 | C15 | 1.395996 |
| C14 | C16 | 1.389419 |
| C14 | H17 | 1.083409 |
| C15 | C18 | 1.393175 |
| C15 | H19 | 1.085387 |
| C16 | C18 | 1.396274 |
| C16 | H20 | 1.084883 |
| C18 | H21 | 1.085892 |
| N22 | C24 | 1.353726 |
| N22 | C23 | 1.343365 |
| C23 | C25 | 1.391801 |
| C23 | H26 | 1.084951 |
| C24 | C34 | 1.511125 |
| C24 | C27 | 1.392970 |
| C25 | C28 | 1.396278 |
| C25 | H29 | 1.084990 |
| C27 | C28 | 1.395879 |
| C27 | H30 | 1.085380 |
| C28 | H31 | 1.085948 |
| N32 | C37 | 1.496538 |
| N32 | C46 | 1.489975 |
| N32 | C34 | 1.488250 |
| N33 | C43 | 1.492954 |
| N33 | C40 | 1.481783 |
| N33 | C49 | 1.404335 |
| C34 | H36 | 1.095387 |
| C34 | H35 | 1.093729 |
| C37 | H39 | 1.094265 |
| C37 | H38 | 1.094215 |
| C40 | H41 | 1.096103 |
| C40 | H42 | 1.094482 |
| C43 | C46 | 1.522497 |
| C43 | H45 | 1.096556 |
| C43 | H44 | 1.091889 |
| C46 | H47 | 1.097277 |
| C46 | H48 | 1.090225 |
| C49 | H50 | 1.083595 |
| C49 | H51 | 1.082667 |
| N52 | C53 | 1.156999 |
| C53 | C54 | 1.451264 |
| C54 | H55 | 1.095077 |
| C54 | H57 | 1.095050 |
| C54 | H56 | 1.094958 |
Solvation input
| CPCM Dielectric | -0.22938154Eh |
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 | -2485.19885151 | Eh |
| Nuclear Repulsion | 3759.61960154 | Eh |
| Electronic Energy | -6244.81845305 | Eh |
| One Electron Energy | -10833.90634208 | Eh |
| Two Electron Energy | 4589.08788903 | Eh |
| Potential Energy | -4961.42166183 | Eh |
| Kinetic Energy | 2476.22281032 | Eh |
| Virial Ratio | 2.00362489 | |
| Dispersion correction | -0.160132708 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.76866 | -1.29351 | -0.52485 |
| y | 0.95855 | -0.59371 | 0.36484 |
| z | 5.65313 | -5.80300 | -0.14987 |
| μ [Debye] | 1.66879 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2485.19885151 | Eh |
| CPCM Dielectric | -0.22938154 | Eh |
| Nuclear Repulsion | 3759.61960154 | Eh |
| <S^2> | 1.053 | (expected value: 0.75) |
| Dispersion correction | -0.160132708 | Eh |
Report data
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