GENERAL INFO
| Title: | Mossbauer-Fe(Lopen)(MeCN)-sextet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27173 |
| 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 | 6 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N22 | 2.172480 |
| Fe1 | N12 | 2.166892 |
| Fe1 | N52 | 2.157506 |
| Fe1 | N2 | 2.152147 |
| N2 | C3 | 1.346596 |
| N2 | C4 | 1.345804 |
| C3 | C5 | 1.388961 |
| C3 | H6 | 1.084315 |
| C4 | C37 | 1.510028 |
| C4 | C7 | 1.396423 |
| C5 | C8 | 1.398100 |
| C5 | H9 | 1.084855 |
| C7 | C8 | 1.393199 |
| C7 | H10 | 1.085551 |
| C8 | H11 | 1.086108 |
| N12 | C14 | 1.348969 |
| N12 | C13 | 1.345826 |
| C13 | C40 | 1.509772 |
| C13 | C15 | 1.397017 |
| C14 | C16 | 1.388350 |
| C14 | H17 | 1.084692 |
| C15 | C18 | 1.392812 |
| C15 | H19 | 1.085409 |
| C16 | C18 | 1.397799 |
| C16 | H20 | 1.084798 |
| C18 | H21 | 1.086047 |
| N22 | C24 | 1.349928 |
| N22 | C23 | 1.344527 |
| C23 | C25 | 1.391121 |
| C23 | H26 | 1.085472 |
| C24 | C34 | 1.512630 |
| C24 | C27 | 1.394369 |
| C25 | C28 | 1.397174 |
| C25 | H29 | 1.084958 |
| C27 | C28 | 1.395040 |
| C27 | H30 | 1.085549 |
| C28 | H31 | 1.086088 |
| N32 | C37 | 1.483388 |
| N32 | C46 | 1.481586 |
| N32 | C34 | 1.476790 |
| N33 | C43 | 1.478242 |
| N33 | C40 | 1.472134 |
| N33 | C49 | 1.406539 |
| C34 | H36 | 1.097486 |
| C34 | H35 | 1.094585 |
| C37 | H38 | 1.096305 |
| C37 | H39 | 1.095358 |
| C40 | H41 | 1.097298 |
| C40 | H42 | 1.095051 |
| C43 | C46 | 1.523243 |
| C43 | H45 | 1.098760 |
| C43 | H44 | 1.091602 |
| C46 | H47 | 1.098833 |
| C46 | H48 | 1.091488 |
| C49 | H50 | 1.084546 |
| C49 | H51 | 1.082039 |
| N52 | C53 | 1.157592 |
| C53 | C54 | 1.450847 |
| C54 | H56 | 1.095040 |
| C54 | H55 | 1.094938 |
| C54 | H57 | 1.094762 |
Solvation input
| CPCM Dielectric | -0.22603594Eh |
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 | -2485.20120640 | Eh |
| Nuclear Repulsion | 3684.30882465 | Eh |
| Electronic Energy | -6169.51003106 | Eh |
| One Electron Energy | -10683.23287782 | Eh |
| Two Electron Energy | 4513.72284676 | Eh |
| Potential Energy | -4961.75723480 | Eh |
| Kinetic Energy | 2476.55602840 | Eh |
| Virial Ratio | 2.00349081 | |
| Dispersion correction | -0.155906340 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.96555 | -2.74979 | -0.78424 |
| y | 0.23118 | 0.05464 | 0.28582 |
| z | 5.91920 | -6.89814 | -0.97894 |
| μ [Debye] | 3.26998 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2485.2012064 | Eh |
| Final Single Point Energy | -2485.35711274 | |
| CPCM Dielectric | -0.22603594 | Eh |
| Nuclear Repulsion | 3684.30882465 | Eh |
| <S^2> | 8.764 | (expected value: 8.75) |
| Dispersion correction | -0.155906340 | Eh |
Report data
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