GENERAL INFO
| Title: | Co_2TFA_1H2O_2ACN_Iso3_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451372 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H8CoF6N2O5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.245417 |
| O2 | C3 | 1.245309 |
| C3 | O5 | 1.267555 |
| C3 | C8 | 1.560398 |
| O4 | Co18 | 2.063926 |
| O4 | C6 | 1.267519 |
| O5 | Co18 | 2.062922 |
| C6 | C7 | 1.560143 |
| C7 | F10 | 1.350233 |
| C7 | F11 | 1.360971 |
| C7 | F9 | 1.358394 |
| C8 | F12 | 1.358774 |
| C8 | F13 | 1.350304 |
| C8 | F14 | 1.360489 |
| O15 | Co18 | 2.023735 |
| O15 | H16 | 1.003873 |
| O15 | H17 | 1.004234 |
| Co18 | N20 | 2.026289 |
| Co18 | N26 | 2.026682 |
| C19 | N20 | 1.155695 |
| C19 | C21 | 1.447668 |
| C21 | H23 | 1.093454 |
| C21 | H22 | 1.093330 |
| C21 | H24 | 1.093577 |
| C25 | N26 | 1.155692 |
| C25 | C27 | 1.447632 |
| C27 | H30 | 1.093455 |
| C27 | H29 | 1.093550 |
| C27 | H28 | 1.093345 |
Solvation input
| CPCM Dielectric | -0.04427858977301Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| F | 1.7640 |
| H | 1.3200 |
| Co | 2.4000 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2778.10459472541106 | Eh |
| Nuclear Repulsion | 2474.87382749066046 | Eh |
| Electronic Energy | -5252.93414362629846 | Eh |
| One Electron Energy | -8774.15656481482074 | Eh |
| Two Electron Energy | 3521.22242118852228 | Eh |
| Potential Energy | -5548.84549470135062 | Eh |
| Kinetic Energy | 2770.74089997593910 | Eh |
| Virial Ratio | 2.00265766270297 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.535839724 | 8.625895759 | 0.090056035 |
| y | 29.713202804 | -22.339002209 | 7.374200596 |
| z | 9.215926917 | -6.315609472 | 2.900317446 |
| μ [Debye] | 20.142652346 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2778.10459473 | Eh |
| Dispersion correction | -0.03685848 | Eh |
| Final Single Point Energy | -2778.14459013 | Eh |
| CPCM Dielectric | -0.04427859 | Eh |
| Nuclear Repulsion | 2474.87382749 | Eh |
| Zero point vibrational energy | 0.17027496 | Eh |
| <S^2> | 3.756 | (expected value: 3.75) |
| Total enthalpy | -2777.94566522 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.04919951 | Eh |
| Rotational entropy | 0.01682305 | Eh |
| Translational entropy | 0.02078077 | Eh |
| Final entropy | 0.08811224 | Eh |
| Final Gibbs free energy | -2778.03377746 | Eh |
Report data
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