GENERAL INFO
| Title: | Co_2TFA_2H2O_2ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451386 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H10CoF6N2O6 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.248548 |
| O2 | C3 | 1.248580 |
| C3 | O5 | 1.263387 |
| C3 | C8 | 1.560590 |
| O4 | Co18 | 2.095247 |
| O4 | C6 | 1.263409 |
| O5 | Co18 | 2.095145 |
| C6 | C7 | 1.560609 |
| C7 | F11 | 1.361635 |
| C7 | F9 | 1.358901 |
| C7 | F10 | 1.351180 |
| C8 | F14 | 1.361826 |
| C8 | F12 | 1.358648 |
| C8 | F13 | 1.351227 |
| O15 | Co18 | 2.112499 |
| O15 | H16 | 0.970432 |
| O15 | H17 | 1.007857 |
| Co18 | O19 | 2.112663 |
| Co18 | N23 | 2.069596 |
| Co18 | N29 | 2.069628 |
| O19 | H21 | 1.007892 |
| O19 | H20 | 0.970435 |
| C22 | C24 | 1.449564 |
| C22 | N23 | 1.155887 |
| C24 | H25 | 1.093282 |
| C24 | H26 | 1.093355 |
| C24 | H27 | 1.093362 |
| C28 | C30 | 1.449538 |
| C28 | N29 | 1.155888 |
| C30 | H32 | 1.093278 |
| C30 | H33 | 1.093387 |
| C30 | H31 | 1.093382 |
Solvation input
| CPCM Dielectric | -0.04471473058448Eh |
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 | -2854.59864665977193 | Eh |
| Nuclear Repulsion | 2703.01720029202488 | Eh |
| Electronic Energy | -5557.57113222121188 | Eh |
| One Electron Energy | -9335.46028047731124 | Eh |
| Two Electron Energy | 3777.88914825609936 | Eh |
| Potential Energy | -5701.53611920777075 | Eh |
| Kinetic Energy | 2846.93747254799882 | Eh |
| Virial Ratio | 2.00269102296262 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.080622881 | -0.063741225 | 0.016881656 |
| y | 0.019047124 | -0.012258812 | 0.006788313 |
| z | 0.022424399 | -0.015679926 | 0.006744473 |
| μ [Debye] | 0.049323942 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2854.59864666 | Eh |
| Dispersion correction | -0.04154365 | Eh |
| Final Single Point Energy | -2854.64295661 | Eh |
| CPCM Dielectric | -0.04471473 | Eh |
| Nuclear Repulsion | 2703.01720029 | Eh |
| Zero point vibrational energy | 0.19460556 | Eh |
| <S^2> | 3.757 | (expected value: 3.75) |
| Total enthalpy | -2854.41696752 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.0541246 | Eh |
| Rotational entropy | 0.01691085 | Eh |
| Translational entropy | 0.02084552 | Eh |
| Final entropy | 0.09318989 | Eh |
| Final Gibbs free energy | -2854.51015741 | Eh |
Report data
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