GENERAL INFO
| Title: | Co_2TFA_1H2O_2ACN_Iso1_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451368 |
| 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 | 1.244321 |
| O2 | C3 | 1.239886 |
| C3 | O5 | 1.275881 |
| C3 | C8 | 1.560253 |
| O4 | Co18 | 2.079058 |
| O4 | C6 | 1.269969 |
| O5 | Co18 | 2.028233 |
| C6 | C7 | 1.560504 |
| C7 | F9 | 1.360627 |
| C7 | F11 | 1.358984 |
| C7 | F10 | 1.350451 |
| C8 | F14 | 1.358269 |
| C8 | F13 | 1.350002 |
| C8 | F12 | 1.360967 |
| O15 | Co18 | 2.049051 |
| O15 | H17 | 1.000912 |
| O15 | H16 | 0.991352 |
| Co18 | N20 | 2.052214 |
| Co18 | N26 | 2.004581 |
| C19 | N20 | 1.155405 |
| C19 | C21 | 1.447607 |
| C21 | H23 | 1.093438 |
| C21 | H24 | 1.093505 |
| C21 | H22 | 1.093263 |
| C25 | C27 | 1.447591 |
| C25 | N26 | 1.155637 |
| C27 | H30 | 1.093639 |
| C27 | H28 | 1.093402 |
| C27 | H29 | 1.093379 |
Solvation input
| CPCM Dielectric | -0.03611870956059Eh |
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 | -2778.10222249438721 | Eh |
| Nuclear Repulsion | 2465.09894859157521 | Eh |
| Electronic Energy | -5243.16505237640195 | Eh |
| One Electron Energy | -8753.99212350167727 | Eh |
| Two Electron Energy | 3510.82707112527532 | Eh |
| Potential Energy | -5548.84085864032386 | Eh |
| Kinetic Energy | 2770.73863614593711 | Eh |
| Virial Ratio | 2.00265762575091 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.741754120 | 1.323447301 | 2.065201421 |
| y | 0.862672180 | 0.212087049 | 1.074759229 |
| z | 2.240856673 | -1.186781546 | 1.054075128 |
| μ [Debye] | 6.495892232 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2778.10222249 | Eh |
| Dispersion correction | -0.03747067 | Eh |
| Final Single Point Energy | -2778.14253993 | Eh |
| CPCM Dielectric | -0.03611871 | Eh |
| Nuclear Repulsion | 2465.09894859 | Eh |
| Zero point vibrational energy | 0.16994076 | Eh |
| <S^2> | 3.755 | (expected value: 3.75) |
| Total enthalpy | -2777.94370012 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.04968518 | Eh |
| Rotational entropy | 0.01682183 | Eh |
| Translational entropy | 0.02078077 | Eh |
| Final entropy | 0.0885967 | Eh |
| Final Gibbs free energy | -2778.03229682 | Eh |
Report data
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