GENERAL INFO
| Title: | Mossbauer-Fe(Lcyc)-doublet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27172 |
| 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 | 2 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N32 | 2.092747 |
| Fe1 | N2 | 2.083804 |
| Fe1 | N33 | 2.037108 |
| Fe1 | N22 | 1.982059 |
| N2 | C3 | 1.346952 |
| N2 | C4 | 1.342616 |
| C3 | C5 | 1.388902 |
| C3 | H6 | 1.085242 |
| C4 | C37 | 1.514762 |
| C4 | C7 | 1.396691 |
| C5 | C8 | 1.398789 |
| C5 | H9 | 1.084886 |
| C7 | C8 | 1.392904 |
| C7 | H10 | 1.085794 |
| C8 | H11 | 1.086006 |
| N12 | C49 | 1.451719 |
| N12 | C13 | 1.399855 |
| N12 | C14 | 1.396467 |
| C13 | C40 | 1.504512 |
| C13 | C15 | 1.362681 |
| C14 | C16 | 1.373938 |
| C14 | H17 | 1.083137 |
| C15 | C18 | 1.431735 |
| C15 | H19 | 1.086409 |
| C16 | C18 | 1.421125 |
| C16 | H20 | 1.086549 |
| C18 | H21 | 1.084157 |
| N22 | C24 | 1.356915 |
| N22 | C23 | 1.345301 |
| C23 | C25 | 1.391019 |
| C23 | H26 | 1.085393 |
| C24 | C34 | 1.511352 |
| C24 | C27 | 1.391354 |
| C25 | C28 | 1.396444 |
| C25 | H29 | 1.084771 |
| C27 | C28 | 1.396435 |
| C27 | H30 | 1.085233 |
| C28 | H31 | 1.085864 |
| N32 | C37 | 1.487996 |
| N32 | C46 | 1.487468 |
| N32 | C34 | 1.483537 |
| N33 | C40 | 1.507243 |
| N33 | C43 | 1.502311 |
| N33 | C49 | 1.484614 |
| C34 | H36 | 1.095624 |
| C34 | H35 | 1.094580 |
| C37 | H38 | 1.094801 |
| C37 | H39 | 1.094248 |
| C40 | H41 | 1.097470 |
| C40 | H42 | 1.089982 |
| C43 | C46 | 1.523768 |
| C43 | H45 | 1.094993 |
| C43 | H44 | 1.091914 |
| C46 | H47 | 1.096771 |
| C46 | H48 | 1.092749 |
| C49 | H51 | 1.098369 |
| C49 | H50 | 1.089481 |
Solvation input
| CPCM Dielectric | -0.25320644Eh |
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 | -2352.31477172 | Eh |
| Nuclear Repulsion | 3061.21488700 | Eh |
| Electronic Energy | -5413.52965873 | Eh |
| One Electron Energy | -9265.10234646 | Eh |
| Two Electron Energy | 3851.57268773 | Eh |
| Potential Energy | -4696.54032972 | Eh |
| Kinetic Energy | 2344.22555799 | Eh |
| Virial Ratio | 2.00345070 | |
| Dispersion correction | -0.136447006 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.58976 | -7.39653 | -2.80677 |
| y | -1.07729 | 3.45244 | 2.37515 |
| z | 9.97893 | -5.00265 | 4.97628 |
| μ [Debye] | 15.72687 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2352.31477172 | Eh |
| CPCM Dielectric | -0.25320644 | Eh |
| Nuclear Repulsion | 3061.214887 | Eh |
| <S^2> | 1.312 | (expected value: 0.75) |
| Dispersion correction | -0.136447006 | Eh |
Report data
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