GENERAL INFO
| Title: | Ni_2TFA_2H2O_Iso2_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451478 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C4H4F6NiO6 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | Ni18 | 2.111369 |
| O1 | C6 | 1.262621 |
| O2 | Ni18 | 2.108256 |
| O2 | C3 | 1.262719 |
| C3 | C8 | 1.547274 |
| C3 | O5 | 1.261183 |
| O4 | Ni18 | 2.108800 |
| O4 | C6 | 1.261314 |
| O5 | Ni18 | 2.110799 |
| C6 | C7 | 1.547343 |
| C7 | F11 | 1.348152 |
| C7 | F9 | 1.358467 |
| C7 | F10 | 1.353281 |
| C8 | F12 | 1.355418 |
| C8 | F14 | 1.347731 |
| C8 | F13 | 1.356798 |
| O15 | Ni18 | 2.072121 |
| O15 | H17 | 0.972456 |
| O15 | H16 | 0.972633 |
| Ni18 | O19 | 2.073260 |
| O19 | H20 | 0.972480 |
| O19 | H21 | 0.972542 |
Solvation input
| CPCM Dielectric | -0.03597618086043Eh |
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 | -2714.43265942563357 | Eh |
| Nuclear Repulsion | 1867.47465110745929 | Eh |
| Electronic Energy | -4581.87133435223222 | Eh |
| One Electron Energy | -7486.15850927239990 | Eh |
| Two Electron Energy | 2904.28717492016722 | Eh |
| Potential Energy | -5422.02733219193942 | Eh |
| Kinetic Energy | 2707.59467276630585 | Eh |
| Virial Ratio | 2.00252548386511 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.100991948 | 0.103901711 | 0.204893660 |
| y | 0.161761454 | -0.041746780 | 0.120014674 |
| z | 0.262357851 | -0.079233985 | 0.183123866 |
| μ [Debye] | 0.762197384 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2714.43265943 | Eh |
| Dispersion correction | -0.02438138 | Eh |
| Final Single Point Energy | -2714.45744939 | Eh |
| CPCM Dielectric | -0.03597618 | Eh |
| Nuclear Repulsion | 1867.47465111 | Eh |
| Zero point vibrational energy | 0.10295206 | Eh |
| <S^2> | 2.002 | (expected value: 2) |
| Total enthalpy | -2714.33360119 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.03160317 | Eh |
| Rotational entropy | 0.01597677 | Eh |
| Translational entropy | 0.02052193 | Eh |
| Final entropy | 0.06913916 | Eh |
| Final Gibbs free energy | -2714.40274035 | Eh |
Report data
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