GENERAL INFO
| Title: | Ni_2TFA_2H2O_Iso5_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451484 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C4H4F6NiO6 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.245298 |
| O2 | C3 | 1.262950 |
| O2 | Ni21 | 2.094958 |
| C3 | C8 | 1.545927 |
| C3 | O5 | 1.263213 |
| O4 | C6 | 1.270340 |
| O4 | Ni21 | 1.978889 |
| O5 | Ni21 | 2.098872 |
| C6 | C7 | 1.559265 |
| C7 | F11 | 1.349249 |
| C7 | F9 | 1.358837 |
| C7 | F10 | 1.357020 |
| C8 | F14 | 1.356560 |
| C8 | F13 | 1.347129 |
| C8 | F12 | 1.353765 |
| O15 | H16 | 0.971442 |
| O15 | Ni21 | 2.005191 |
| O15 | H17 | 1.008824 |
| O18 | H20 | 0.973522 |
| O18 | H19 | 0.973410 |
| O18 | Ni21 | 2.034342 |
Solvation input
| CPCM Dielectric | -0.03938376176369Eh |
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 | -2714.38419759418866 | Eh |
| Nuclear Repulsion | 1744.64279569463747 | Eh |
| Electronic Energy | -4458.98760952706198 | Eh |
| One Electron Energy | -7238.48888802303009 | Eh |
| Two Electron Energy | 2779.50127849596811 | Eh |
| Potential Energy | -5421.55586261535791 | Eh |
| Kinetic Energy | 2707.17166502116970 | Eh |
| Virial Ratio | 2.00266423170212 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.578226900 | 5.441804366 | -0.136422533 |
| y | -5.953041278 | 5.025477291 | -0.927563987 |
| z | -8.253112468 | 5.796681958 | -2.456430510 |
| μ [Debye] | 6.683061712 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2714.38419759 | Eh |
| Dispersion correction | -0.0243769 | Eh |
| Final Single Point Energy | -2714.45625789 | Eh |
| CPCM Dielectric | -0.03938376 | Eh |
| Nuclear Repulsion | 1744.64279569 | Eh |
| Zero point vibrational energy | 0.10295427 | Eh |
| <S^2> | 2.002 | (expected value: 2) |
| Total enthalpy | -2714.33186213 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.03369964 | Eh |
| Rotational entropy | 0.01615376 | Eh |
| Translational entropy | 0.02052193 | Eh |
| Final entropy | 0.07141263 | Eh |
| Final Gibbs free energy | -2714.40327475 | Eh |
Report data
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