GENERAL INFO
| Title: | Ni_2TFA_3H2O_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451490 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C4H6F6NiO7 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.246863 |
| O2 | C3 | 1.243843 |
| C3 | O5 | 1.270915 |
| C3 | C8 | 1.559640 |
| O4 | C6 | 1.267091 |
| O4 | Ni24 | 2.008223 |
| O5 | Ni24 | 2.006207 |
| C6 | C7 | 1.560054 |
| C7 | F11 | 1.350033 |
| C7 | F9 | 1.358928 |
| C7 | F10 | 1.358428 |
| C8 | F12 | 1.359524 |
| C8 | F14 | 1.357950 |
| C8 | F13 | 1.349385 |
| O15 | H17 | 1.008217 |
| O15 | H16 | 0.970935 |
| O15 | Ni24 | 2.036319 |
| O18 | H20 | 0.973425 |
| O18 | H19 | 0.973157 |
| O18 | Ni24 | 2.046060 |
| O21 | H22 | 0.970923 |
| O21 | H23 | 1.005286 |
| O21 | Ni24 | 2.028171 |
Solvation input
| CPCM Dielectric | -0.03828132426026Eh |
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 |
| Ni | 1.9560 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2790.92070575931757 | Eh |
| Nuclear Repulsion | 2005.74459496309737 | Eh |
| Electronic Energy | -4796.62701939815452 | Eh |
| One Electron Energy | -7866.48918348402822 | Eh |
| Two Electron Energy | 3069.86216408587416 | Eh |
| Potential Energy | -5574.74185063645564 | Eh |
| Kinetic Energy | 2783.82114487713807 | Eh |
| Virial Ratio | 2.00255029346811 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.899847581 | 1.375318723 | -0.524528858 |
| y | 3.511761725 | -2.091500691 | 1.420261034 |
| z | 4.396090255 | -3.402310397 | 0.993779857 |
| μ [Debye] | 4.603300973 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2790.92070576 | Eh |
| Dispersion correction | -0.0288495 | Eh |
| Final Single Point Energy | -2790.95560825 | Eh |
| CPCM Dielectric | -0.03828132 | Eh |
| Nuclear Repulsion | 2005.74459496 | Eh |
| Zero point vibrational energy | 0.1280938 | Eh |
| <S^2> | 2.002 | (expected value: 2) |
| Total enthalpy | -2790.8039953 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.03716606 | Eh |
| Rotational entropy | 0.01628885 | Eh |
| Translational entropy | 0.02059932 | Eh |
| Final entropy | 0.07509152 | Eh |
| Final Gibbs free energy | -2790.87908682 | Eh |
Report data
This HTML file
