GENERAL INFO
| Title: | Co_2TFA_3H2O_1ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451400 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H9CoF6NO7 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.246740 |
| O2 | C3 | 1.247848 |
| C3 | O5 | 1.264617 |
| C3 | C8 | 1.560293 |
| O4 | Co18 | 2.067275 |
| O4 | C6 | 1.266052 |
| O5 | Co18 | 2.093314 |
| C6 | C7 | 1.560251 |
| C7 | F10 | 1.350643 |
| C7 | F11 | 1.360219 |
| C7 | F9 | 1.359608 |
| C8 | F14 | 1.361247 |
| C8 | F12 | 1.359100 |
| C8 | F13 | 1.350983 |
| O15 | Co18 | 2.115924 |
| O15 | H17 | 1.006039 |
| O15 | H16 | 0.970457 |
| Co18 | O19 | 2.165839 |
| Co18 | O22 | 2.098333 |
| Co18 | N26 | 2.047711 |
| O19 | H21 | 0.971272 |
| O19 | H20 | 0.971670 |
| O22 | H24 | 1.007134 |
| O22 | H23 | 0.971007 |
| C25 | C27 | 1.449264 |
| C25 | N26 | 1.156105 |
| C27 | H28 | 1.093358 |
| C27 | H29 | 1.093448 |
| C27 | H30 | 1.093347 |
Solvation input
| CPCM Dielectric | -0.04157867390695Eh |
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 | -2798.23577407270250 | Eh |
| Nuclear Repulsion | 2465.71503492632337 | Eh |
| Electronic Energy | -5263.90923032511910 | Eh |
| One Electron Energy | -8786.74641870987398 | Eh |
| Two Electron Energy | 3522.83718838475488 | Eh |
| Potential Energy | -5589.10324415729519 | Eh |
| Kinetic Energy | 2790.86747008459315 | Eh |
| Virial Ratio | 2.00264014829335 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.401147413 | -1.727622569 | -0.326475156 |
| y | -3.574639916 | 2.924448940 | -0.650190977 |
| z | -8.950120859 | 7.340545853 | -1.609575007 |
| μ [Debye] | 4.489757934 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2798.23577407 | Eh |
| Dispersion correction | -0.03698682 | Eh |
| Final Single Point Energy | -2798.27581144 | Eh |
| CPCM Dielectric | -0.04157867 | Eh |
| Nuclear Repulsion | 2465.71503493 | Eh |
| Zero point vibrational energy | 0.1729561 | Eh |
| <S^2> | 3.755 | (expected value: 3.75) |
| Total enthalpy | -2798.07363591 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.048693 | Eh |
| Rotational entropy | 0.01668791 | Eh |
| Translational entropy | 0.02076217 | Eh |
| Final entropy | 0.087452 | Eh |
| Final Gibbs free energy | -2798.1610879 | Eh |
Report data
This HTML file
