GENERAL INFO
| Title: | Mossbauer-Fe(Lcyc)-quartet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27169 |
| Program: | Orca 4.0.1.2 - RELEASE |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C21H24FeN5 |
| Calculation type: | Single point |
| Method: | DFT TightPNO ( B3LYP/G D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N33 | 2.177583 |
| Fe1 | N22 | 2.149790 |
| Fe1 | N2 | 2.134765 |
| N2 | C4 | 1.349287 |
| N2 | C3 | 1.346502 |
| C3 | C5 | 1.390046 |
| C3 | H6 | 1.085497 |
| C4 | C37 | 1.510693 |
| C4 | C7 | 1.394767 |
| C5 | C8 | 1.397458 |
| C5 | H9 | 1.084779 |
| C7 | C8 | 1.394495 |
| C7 | H10 | 1.085323 |
| C8 | H11 | 1.086130 |
| N12 | C49 | 1.452406 |
| N12 | C13 | 1.398193 |
| N12 | C14 | 1.395998 |
| C13 | C40 | 1.506515 |
| C13 | C15 | 1.362640 |
| C14 | C16 | 1.374548 |
| C14 | H17 | 1.083108 |
| C15 | C18 | 1.433280 |
| C15 | H19 | 1.086395 |
| C16 | C18 | 1.420297 |
| C16 | H20 | 1.086631 |
| C18 | H21 | 1.084203 |
| N22 | C24 | 1.349572 |
| N22 | C23 | 1.346098 |
| C23 | C25 | 1.390911 |
| C23 | H26 | 1.085639 |
| C24 | C34 | 1.510824 |
| C24 | C27 | 1.393697 |
| C25 | C28 | 1.396691 |
| C25 | H29 | 1.084865 |
| C27 | C28 | 1.395538 |
| C27 | H30 | 1.085363 |
| C28 | H31 | 1.085961 |
| N32 | C46 | 1.484060 |
| N32 | C37 | 1.479711 |
| N32 | C34 | 1.476801 |
| N33 | C40 | 1.503706 |
| N33 | C43 | 1.493274 |
| N33 | C49 | 1.483325 |
| C34 | H36 | 1.097266 |
| C34 | H35 | 1.094394 |
| C37 | H38 | 1.096641 |
| C37 | H39 | 1.095602 |
| C40 | H41 | 1.096460 |
| C40 | H42 | 1.089388 |
| C43 | C46 | 1.525333 |
| C43 | H45 | 1.096518 |
| C43 | H44 | 1.091397 |
| C46 | H47 | 1.097766 |
| C46 | H48 | 1.091558 |
| C49 | H51 | 1.099207 |
| C49 | H50 | 1.090403 |
Solvation input
| CPCM Dielectric | -0.25250155Eh |
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 | -2352.34608779 | Eh |
| Nuclear Repulsion | 3006.26418910 | Eh |
| Electronic Energy | -5358.61027689 | Eh |
| One Electron Energy | -9151.86341616 | Eh |
| Two Electron Energy | 3793.25313927 | Eh |
| Potential Energy | -4696.60127542 | Eh |
| Kinetic Energy | 2344.25518763 | Eh |
| Virial Ratio | 2.00345137 | |
| Dispersion correction | -0.133622796 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.36037 | -6.02611 | 0.33427 |
| y | 1.58466 | -1.72587 | -0.14121 |
| z | 11.28296 | -11.73542 | -0.45245 |
| μ [Debye] | 1.47422 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2352.34608779 | Eh |
| CPCM Dielectric | -0.25250155 | Eh |
| Nuclear Repulsion | 3006.2641891 | Eh |
| <S^2> | 4.434 | (expected value: 3.75) |
| Dispersion correction | -0.133622796 | Eh |
Report data
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