GENERAL INFO
| Title: | Ni_2TFA_2H2O_Iso1_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451476 |
| 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 | 1.272856 |
| O1 | Ni21 | 1.983178 |
| O2 | Ni21 | 2.114135 |
| O2 | C3 | 1.261227 |
| C3 | O5 | 1.264715 |
| C3 | C8 | 1.546337 |
| O4 | C6 | 1.242377 |
| O5 | Ni21 | 2.062753 |
| C6 | C7 | 1.559418 |
| C7 | F10 | 1.358726 |
| C7 | F11 | 1.348649 |
| C7 | F9 | 1.357493 |
| C8 | F12 | 1.355680 |
| C8 | F14 | 1.346777 |
| C8 | F13 | 1.353921 |
| O15 | Ni21 | 2.028535 |
| O15 | H17 | 0.972066 |
| O15 | H16 | 0.972618 |
| O18 | Ni21 | 2.016162 |
| O18 | H19 | 0.971744 |
| O18 | H20 | 1.007962 |
Solvation input
| CPCM Dielectric | -0.03403842184786Eh |
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 | -2714.43206217635907 | Eh |
| Nuclear Repulsion | 1831.99188677329471 | Eh |
| Electronic Energy | -4546.38991052780693 | Eh |
| One Electron Energy | -7414.63775041847930 | Eh |
| Two Electron Energy | 2868.24783989067282 | Eh |
| Potential Energy | -5422.03700396929889 | Eh |
| Kinetic Energy | 2707.60494179294028 | Eh |
| Virial Ratio | 2.00252146104405 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.597729768 | -3.332495331 | 2.265234436 |
| y | 1.227763193 | -0.962364811 | 0.265398382 |
| z | 2.234982301 | -3.160394235 | -0.925411934 |
| μ [Debye] | 6.256185719 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2714.43206218 | Eh |
| Dispersion correction | -0.0241706 | Eh |
| Final Single Point Energy | -2714.45623795 | Eh |
| CPCM Dielectric | -0.03403842 | Eh |
| Nuclear Repulsion | 1831.99188677 | Eh |
| Zero point vibrational energy | 0.10336701 | Eh |
| <S^2> | 2.002 | (expected value: 2) |
| Total enthalpy | -2714.33173704 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.03256967 | Eh |
| Rotational entropy | 0.01611258 | Eh |
| Translational entropy | 0.02052193 | Eh |
| Final entropy | 0.07024146 | Eh |
| Final Gibbs free energy | -2714.4019785 | Eh |
Report data
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