GENERAL INFO
| Title: | Mossbauer-Fe(Lcyc)(MeCN)-quartet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27167 |
| 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 | 4 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Fe1 | N22 | 2.112146 |
| Fe1 | N2 | 2.105926 |
| Fe1 | N52 | 2.014907 |
| N2 | C4 | 1.355697 |
| N2 | C3 | 1.351445 |
| C3 | C5 | 1.392854 |
| C3 | H6 | 1.085972 |
| C4 | C37 | 1.511137 |
| C4 | C7 | 1.391601 |
| C5 | C8 | 1.396385 |
| C5 | H9 | 1.085706 |
| C7 | C8 | 1.400175 |
| C7 | H10 | 1.086096 |
| C8 | H11 | 1.086039 |
| N12 | C49 | 1.496337 |
| N12 | C13 | 1.352526 |
| N12 | C14 | 1.345920 |
| C13 | C40 | 1.507359 |
| C13 | C15 | 1.384197 |
| C14 | C16 | 1.385663 |
| C14 | H17 | 1.083429 |
| C15 | C18 | 1.397864 |
| C15 | H19 | 1.084067 |
| C16 | C18 | 1.400604 |
| C16 | H20 | 1.083712 |
| C18 | H21 | 1.085245 |
| N22 | C24 | 1.357328 |
| N22 | C23 | 1.352159 |
| C23 | C25 | 1.391537 |
| C23 | H26 | 1.086106 |
| C24 | C34 | 1.510049 |
| C24 | C27 | 1.391021 |
| C25 | C28 | 1.398101 |
| C25 | H29 | 1.085765 |
| C27 | C28 | 1.399876 |
| C27 | H30 | 1.086242 |
| C28 | H31 | 1.086040 |
| N32 | C37 | 1.474623 |
| N32 | C34 | 1.473668 |
| N32 | C46 | 1.472898 |
| N33 | C43 | 1.489773 |
| N33 | C40 | 1.487053 |
| N33 | C49 | 1.458244 |
| C34 | H36 | 1.099848 |
| C34 | H35 | 1.095559 |
| C37 | H38 | 1.099010 |
| C37 | H39 | 1.095590 |
| C40 | H41 | 1.096280 |
| C40 | H42 | 1.089450 |
| C43 | C46 | 1.523846 |
| C43 | H45 | 1.098675 |
| C43 | H44 | 1.091381 |
| C46 | H47 | 1.100393 |
| C46 | H48 | 1.092850 |
| C49 | H51 | 1.092477 |
| C49 | H50 | 1.087229 |
| N52 | C53 | 1.164794 |
| C53 | C54 | 1.453449 |
| C54 | H56 | 1.095792 |
| C54 | H55 | 1.095667 |
| C54 | H57 | 1.095508 |
Solvation input
| CPCM Dielectric | -0.23777998Eh |
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 | -2485.20112384 | Eh |
| Nuclear Repulsion | 3553.98941976 | Eh |
| Electronic Energy | -6039.19054360 | Eh |
| One Electron Energy | -10426.27135994 | Eh |
| Two Electron Energy | 4387.08081634 | Eh |
| Potential Energy | -4961.72608713 | Eh |
| Kinetic Energy | 2476.52496329 | Eh |
| Virial Ratio | 2.00350336 | |
| Dispersion correction | -0.147678397 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.46353 | -3.13740 | -3.60094 |
| y | 1.59655 | 1.02282 | 2.61937 |
| z | 8.90719 | -4.39769 | 4.50950 |
| μ [Debye] | 16.10855 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2485.20112384 | Eh |
| Final Single Point Energy | -2485.34880224 | |
| CPCM Dielectric | -0.23777998 | Eh |
| Nuclear Repulsion | 3553.98941976 | Eh |
| <S^2> | 3.909 | (expected value: 3.75) |
| Dispersion correction | -0.147678397 | Eh |
Report data
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