GENERAL INFO
| Title: | Co_2TFA_1H2O_2ACN_Iso4_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451374 |
| 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 | 1.237591 |
| O2 | C3 | 1.237562 |
| C3 | O5 | 1.276051 |
| C3 | C8 | 1.561237 |
| O4 | Co18 | 1.993687 |
| O4 | C6 | 1.276111 |
| O5 | Co18 | 1.992933 |
| C6 | C7 | 1.561287 |
| C7 | F11 | 1.358722 |
| C7 | F10 | 1.349286 |
| C7 | F9 | 1.359015 |
| C8 | F12 | 1.358315 |
| C8 | F13 | 1.349312 |
| C8 | F14 | 1.359479 |
| O15 | H16 | 0.991717 |
| O15 | H17 | 0.992235 |
| Co18 | N20 | 2.030940 |
| Co18 | N26 | 2.002104 |
| C19 | C21 | 1.448071 |
| C19 | N20 | 1.155611 |
| C21 | H22 | 1.093437 |
| C21 | H24 | 1.093462 |
| C21 | H23 | 1.093378 |
| C25 | C27 | 1.447609 |
| C25 | N26 | 1.155620 |
| C27 | H28 | 1.093292 |
| C27 | H30 | 1.093603 |
| C27 | H29 | 1.093540 |
Solvation input
| CPCM Dielectric | -0.04339099654722Eh |
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 | -2778.10482248770904 | Eh |
| Nuclear Repulsion | 2472.09513816135359 | Eh |
| Electronic Energy | -5250.15656965251583 | Eh |
| One Electron Energy | -8768.62754864987801 | Eh |
| Two Electron Energy | 3518.47097899736218 | Eh |
| Potential Energy | -5548.84884461207730 | Eh |
| Kinetic Energy | 2770.74402212436826 | Eh |
| Virial Ratio | 2.00265661508409 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.105055033 | -0.788753125 | 3.316301907 |
| y | 22.716591395 | -17.370392662 | 5.346198733 |
| z | 10.613808904 | -7.370269060 | 3.243539844 |
| μ [Debye] | 17.991235151 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2778.10482249 | Eh |
| Dispersion correction | -0.03541432 | Eh |
| Final Single Point Energy | -2778.14761175 | Eh |
| CPCM Dielectric | -0.043391 | Eh |
| Nuclear Repulsion | 2472.09513816 | Eh |
| Zero point vibrational energy | 0.17056677 | Eh |
| <S^2> | 3.756 | (expected value: 3.75) |
| Total enthalpy | -2777.94826334 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.04890457 | Eh |
| Rotational entropy | 0.01690312 | Eh |
| Translational entropy | 0.02078077 | Eh |
| Final entropy | 0.08789737 | Eh |
| Final Gibbs free energy | -2778.03616071 | Eh |
Report data
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