GENERAL INFO
| Title: | Mossbauer-Fe(Lcyc)(MeCN)2-doublet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27171 |
| 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 | 2 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N33 | 2.089734 |
| Fe1 | N32 | 2.010285 |
| Fe1 | N22 | 1.990083 |
| Fe1 | N2 | 1.977865 |
| Fe1 | N58 | 1.952680 |
| Fe1 | N52 | 1.938155 |
| N2 | C3 | 1.349593 |
| N2 | C4 | 1.348374 |
| C3 | C5 | 1.388020 |
| C3 | H6 | 1.081992 |
| C4 | C37 | 1.503062 |
| C4 | C7 | 1.395546 |
| C5 | C8 | 1.397670 |
| C5 | H9 | 1.084923 |
| C7 | C8 | 1.391952 |
| C7 | H10 | 1.085663 |
| C8 | H11 | 1.085911 |
| N12 | C49 | 1.453186 |
| N12 | C13 | 1.397616 |
| N12 | C14 | 1.395813 |
| C13 | C40 | 1.504943 |
| C13 | C15 | 1.362637 |
| C14 | C16 | 1.374586 |
| C14 | H17 | 1.083157 |
| C15 | C18 | 1.433556 |
| C15 | H19 | 1.086495 |
| C16 | C18 | 1.420517 |
| C16 | H20 | 1.086673 |
| C18 | H21 | 1.084248 |
| N22 | C24 | 1.354207 |
| N22 | C23 | 1.343395 |
| C23 | C25 | 1.391743 |
| C23 | H26 | 1.084047 |
| C24 | C34 | 1.508526 |
| C24 | C27 | 1.392333 |
| C25 | C28 | 1.396231 |
| C25 | H29 | 1.084973 |
| C27 | C28 | 1.395736 |
| C27 | H30 | 1.085338 |
| C28 | H31 | 1.085941 |
| N32 | C37 | 1.497898 |
| N32 | C46 | 1.487505 |
| N32 | C34 | 1.487290 |
| N33 | C40 | 1.506506 |
| N33 | C43 | 1.506095 |
| N33 | C49 | 1.487636 |
| C34 | H36 | 1.094931 |
| C34 | H35 | 1.092543 |
| C37 | H38 | 1.094256 |
| C37 | H39 | 1.093939 |
| C40 | H41 | 1.093337 |
| C40 | H42 | 1.089380 |
| C43 | C46 | 1.517932 |
| C43 | H45 | 1.094573 |
| C43 | H44 | 1.091556 |
| C46 | H47 | 1.096986 |
| C46 | H48 | 1.091493 |
| C49 | H51 | 1.095916 |
| C49 | H50 | 1.089167 |
| N52 | C53 | 1.156824 |
| C53 | C54 | 1.452007 |
| C54 | H57 | 1.095112 |
| C54 | H55 | 1.095057 |
| C54 | H56 | 1.094951 |
| N58 | C59 | 1.155721 |
| C59 | C60 | 1.451694 |
| C60 | H62 | 1.095180 |
| C60 | H63 | 1.095130 |
| C60 | H61 | 1.094903 |
Solvation input
| CPCM Dielectric | -0.24385380Eh |
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 | -2618.02818541 | Eh |
| Nuclear Repulsion | 4302.27488162 | Eh |
| Electronic Energy | -6920.30306703 | Eh |
| One Electron Energy | -12092.48531803 | Eh |
| Two Electron Energy | 5172.18225100 | Eh |
| Potential Energy | -5226.70432122 | Eh |
| Kinetic Energy | 2608.67613581 | Eh |
| Virial Ratio | 2.00358498 | |
| Dispersion correction | -0.167739735 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.50347 | 3.26783 | 1.76436 |
| y | 6.04887 | -5.57367 | 0.47520 |
| z | 5.33972 | -9.12128 | -3.78156 |
| μ [Debye] | 10.67525 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2618.02818541 | Eh |
| CPCM Dielectric | -0.2438538 | Eh |
| Nuclear Repulsion | 4302.27488162 | Eh |
| <S^2> | 0.767 | (expected value: 0.75) |
| Dispersion correction | -0.167739735 | Eh |
Report data
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