GENERAL INFO
| Title: | Co_2TFA_2H2O_1ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451384 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H7CoF6NO6 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.243232 |
| O2 | C3 | 1.251379 |
| C3 | O5 | 1.261290 |
| C3 | C8 | 1.560028 |
| O4 | Co18 | 2.010926 |
| O4 | C6 | 1.272720 |
| O5 | Co18 | 2.136552 |
| C6 | C7 | 1.558680 |
| C7 | F9 | 1.359094 |
| C7 | F11 | 1.358003 |
| C7 | F10 | 1.349061 |
| C8 | F12 | 1.359106 |
| C8 | F13 | 1.350671 |
| C8 | F14 | 1.360377 |
| O15 | H16 | 0.970278 |
| O15 | Co18 | 2.035560 |
| O15 | H17 | 1.005856 |
| Co18 | N23 | 1.992835 |
| Co18 | O19 | 2.018089 |
| O19 | H21 | 1.018249 |
| O19 | H20 | 0.971043 |
| C22 | N23 | 1.155676 |
| C22 | C24 | 1.447478 |
| C24 | H27 | 1.093646 |
| C24 | H26 | 1.093413 |
| C24 | H25 | 1.093381 |
Solvation input
| CPCM Dielectric | -0.03448538228723Eh |
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 | -2721.74493114896950 | Eh |
| Nuclear Repulsion | 2207.26405755887617 | Eh |
| Electronic Energy | -4928.97450332555854 | Eh |
| One Electron Energy | -8164.15741722586972 | Eh |
| Two Electron Energy | 3235.18291390031118 | Eh |
| Potential Energy | -5436.42699049320890 | Eh |
| Kinetic Energy | 2714.68205934423941 | Eh |
| Virial Ratio | 2.00260173075533 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.679409051 | -2.211120834 | 0.468288217 |
| y | -3.845298467 | 2.353721846 | -1.491576622 |
| z | -11.922806000 | 9.176069845 | -2.746736156 |
| μ [Debye] | 8.033309927 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2721.74493115 | Eh |
| Dispersion correction | -0.03159596 | Eh |
| Final Single Point Energy | -2721.78060482 | Eh |
| CPCM Dielectric | -0.03448538 | Eh |
| Nuclear Repulsion | 2207.26405756 | Eh |
| Zero point vibrational energy | 0.14857375 | Eh |
| <S^2> | 3.755 | (expected value: 3.75) |
| Total enthalpy | -2721.60596382 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.04264335 | Eh |
| Rotational entropy | 0.01663272 | Eh |
| Translational entropy | 0.0206934 | Eh |
| Final entropy | 0.08127838 | Eh |
| Final Gibbs free energy | -2721.6872422 | Eh |
Report data
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