GENERAL INFO
| Title: | Mossbauer-Fe(Lcyc)(MeCN)-doublet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27170 |
| 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 | 2.185434 |
| Fe1 | N33 | 2.126655 |
| Fe1 | N2 | 1.979011 |
| Fe1 | N22 | 1.963369 |
| Fe1 | N52 | 1.875159 |
| N2 | C3 | 1.353434 |
| N2 | C4 | 1.352730 |
| C3 | C5 | 1.388854 |
| C3 | H6 | 1.085269 |
| C4 | C37 | 1.517543 |
| C4 | C7 | 1.396139 |
| C5 | C8 | 1.399074 |
| C5 | H9 | 1.085375 |
| C7 | C8 | 1.393763 |
| C7 | H10 | 1.086524 |
| C8 | H11 | 1.086082 |
| N12 | C49 | 1.494882 |
| N12 | C13 | 1.352707 |
| N12 | C14 | 1.345699 |
| C13 | C40 | 1.504186 |
| C13 | C15 | 1.384145 |
| C14 | C16 | 1.385761 |
| C14 | H17 | 1.083360 |
| C15 | C18 | 1.397793 |
| C15 | H19 | 1.084148 |
| C16 | C18 | 1.400439 |
| C16 | H20 | 1.083780 |
| C18 | H21 | 1.085372 |
| N22 | C24 | 1.359912 |
| N22 | C23 | 1.348322 |
| C23 | C25 | 1.392703 |
| C23 | H26 | 1.085387 |
| C24 | C34 | 1.515957 |
| C24 | C27 | 1.392521 |
| C25 | C28 | 1.396379 |
| C25 | H29 | 1.085484 |
| C27 | C28 | 1.397696 |
| C27 | H30 | 1.085982 |
| C28 | H31 | 1.086066 |
| N32 | C37 | 1.472169 |
| N32 | C34 | 1.467471 |
| N32 | C46 | 1.467365 |
| N33 | C43 | 1.508667 |
| N33 | C40 | 1.495644 |
| N33 | C49 | 1.467075 |
| C34 | H36 | 1.100041 |
| C34 | H35 | 1.094960 |
| C37 | H38 | 1.097242 |
| C37 | H39 | 1.095567 |
| C40 | H41 | 1.093327 |
| C40 | H42 | 1.089168 |
| C43 | C46 | 1.525722 |
| C43 | H45 | 1.096238 |
| C43 | H44 | 1.091989 |
| C46 | H47 | 1.102172 |
| C46 | H48 | 1.093352 |
| C49 | H51 | 1.091271 |
| C49 | H50 | 1.086286 |
| N52 | C53 | 1.167373 |
| C53 | C54 | 1.455344 |
| C54 | H57 | 1.096377 |
| C54 | H56 | 1.096375 |
| C54 | H55 | 1.095814 |
Solvation input
| CPCM Dielectric | -0.23824468Eh |
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 | -2485.17528699 | Eh |
| Nuclear Repulsion | 3649.79033221 | Eh |
| Electronic Energy | -6134.96561920 | Eh |
| One Electron Energy | -10617.19325100 | Eh |
| Two Electron Energy | 4482.22763180 | Eh |
| Potential Energy | -4961.70643710 | Eh |
| Kinetic Energy | 2476.53115011 | Eh |
| Virial Ratio | 2.00349042 | |
| Dispersion correction | -0.154758155 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.80265 | -6.16203 | -2.35938 |
| y | 5.97164 | -3.62578 | 2.34586 |
| z | 7.47847 | -2.77021 | 4.70826 |
| μ [Debye] | 14.65395 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2485.17528699 | Eh |
| CPCM Dielectric | -0.23824468 | Eh |
| Nuclear Repulsion | 3649.79033221 | Eh |
| <S^2> | 0.786 | (expected value: 0.75) |
| Dispersion correction | -0.154758155 | Eh |
Report data
This HTML file
