GENERAL INFO
| Title: | Mossbauer-Fe(Lcyc)(MeCN)2-sextet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27165 |
| Program: | Orca 4.0.1.2 - RELEASE |
| Author: | Fondevila, Adiran J. De Aguirre |
| Formula: | C25H30FeN7 |
| Calculation type: | Single point |
| Method: | DFT TightPNO ( B3LYP/G D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 6 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N22 | 2.219075 |
| Fe1 | N58 | 2.195255 |
| Fe1 | N52 | 2.172515 |
| Fe1 | N2 | 2.172201 |
| N2 | C3 | 1.346726 |
| N2 | C4 | 1.345374 |
| C3 | C5 | 1.389314 |
| C3 | H6 | 1.085000 |
| C4 | C37 | 1.511731 |
| C4 | C7 | 1.397397 |
| C5 | C8 | 1.398189 |
| C5 | H9 | 1.084994 |
| C7 | C8 | 1.393074 |
| C7 | H10 | 1.085747 |
| C8 | H11 | 1.086116 |
| N12 | C49 | 1.455000 |
| N12 | C13 | 1.397602 |
| N12 | C14 | 1.395981 |
| C13 | C40 | 1.506001 |
| C13 | C15 | 1.362544 |
| C14 | C16 | 1.374848 |
| C14 | H17 | 1.083155 |
| C15 | C18 | 1.434195 |
| C15 | H19 | 1.086482 |
| C16 | C18 | 1.420233 |
| C16 | H20 | 1.086701 |
| C18 | H21 | 1.084256 |
| N22 | C24 | 1.347990 |
| N22 | C23 | 1.343460 |
| C23 | C25 | 1.391597 |
| C23 | H26 | 1.085278 |
| C24 | C34 | 1.511461 |
| C24 | C27 | 1.394701 |
| C25 | C28 | 1.397036 |
| C25 | H29 | 1.084985 |
| C27 | C28 | 1.394944 |
| C27 | H30 | 1.085569 |
| C28 | H31 | 1.086120 |
| N32 | C37 | 1.483012 |
| N32 | C46 | 1.479270 |
| N32 | C34 | 1.474717 |
| N33 | C40 | 1.500882 |
| N33 | C43 | 1.491634 |
| N33 | C49 | 1.482846 |
| C34 | H36 | 1.097690 |
| C34 | H35 | 1.094128 |
| C37 | H38 | 1.096558 |
| C37 | H39 | 1.095415 |
| C40 | H41 | 1.094453 |
| C40 | H42 | 1.089828 |
| C43 | C46 | 1.520764 |
| C43 | H45 | 1.096164 |
| C43 | H44 | 1.092209 |
| C46 | H47 | 1.098825 |
| C46 | H48 | 1.092896 |
| C49 | H51 | 1.098941 |
| C49 | H50 | 1.089736 |
| N52 | C53 | 1.157475 |
| C53 | C54 | 1.450978 |
| C54 | H55 | 1.095061 |
| C54 | H57 | 1.094915 |
| C54 | H56 | 1.094743 |
| N58 | C59 | 1.157320 |
| C59 | C60 | 1.451638 |
| C60 | H61 | 1.095235 |
| C60 | H63 | 1.094946 |
| C60 | H62 | 1.094818 |
Solvation input
| CPCM Dielectric | -0.23846324Eh |
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 | -2618.02658114 | Eh |
| Nuclear Repulsion | 4140.50287798 | Eh |
| Electronic Energy | -6758.52945912 | Eh |
| One Electron Energy | -11769.98665822 | Eh |
| Two Electron Energy | 5011.45719910 | Eh |
| Potential Energy | -5226.62568841 | Eh |
| Kinetic Energy | 2608.59910727 | Eh |
| Virial Ratio | 2.00361400 | |
| Dispersion correction | -0.164084700 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.90616 | 0.23803 | 1.14418 |
| y | 5.11216 | -4.67576 | 0.43640 |
| z | 5.18643 | -9.65837 | -4.47194 |
| μ [Debye] | 11.78524 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2618.02658114 | Eh |
| CPCM Dielectric | -0.23846324 | Eh |
| Nuclear Repulsion | 4140.50287798 | Eh |
| <S^2> | 8.779 | (expected value: 8.75) |
| Dispersion correction | -0.164084700 | Eh |
Report data
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