GENERAL INFO
| Title: | Ni_2TFA_2H2O_Iso3_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451480 |
| 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 | 1.243710 |
| O2 | C3 | 1.241468 |
| C3 | O5 | 1.274762 |
| C3 | C8 | 1.559353 |
| O4 | Ni21 | 1.980923 |
| O4 | C6 | 1.272159 |
| O5 | Ni21 | 1.978448 |
| C6 | C7 | 1.559571 |
| C7 | F9 | 1.355272 |
| C7 | F11 | 1.349092 |
| C7 | F10 | 1.359291 |
| C8 | F12 | 1.357881 |
| C8 | F14 | 1.357267 |
| C8 | F13 | 1.348216 |
| O15 | Ni21 | 1.994016 |
| O15 | H16 | 0.971448 |
| O15 | H17 | 1.009007 |
| O18 | Ni21 | 1.994033 |
| O18 | H20 | 1.008329 |
| O18 | H19 | 0.971436 |
Solvation input
| CPCM Dielectric | -0.03404869928621Eh |
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 | -2714.41956455067975 | Eh |
| Nuclear Repulsion | 1761.73494697833644 | Eh |
| Electronic Energy | -4476.12046282972915 | Eh |
| One Electron Energy | -7272.32366500518583 | Eh |
| Two Electron Energy | 2796.20320217545623 | Eh |
| Potential Energy | -5421.93035815791791 | Eh |
| Kinetic Energy | 2707.51079360723816 | Eh |
| Virial Ratio | 2.00255170578073 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.283627397 | -0.157002578 | 0.126624820 |
| y | 0.038236816 | 0.023162054 | 0.061398870 |
| z | -0.162580321 | 0.142580864 | -0.019999457 |
| μ [Debye] | 0.361289959 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2714.41956455 | Eh |
| Dispersion correction | -0.02411462 | Eh |
| Final Single Point Energy | -2714.44624698 | Eh |
| CPCM Dielectric | -0.0340487 | Eh |
| Nuclear Repulsion | 1761.73494698 | Eh |
| Zero point vibrational energy | 0.10343947 | Eh |
| <S^2> | 2.002 | (expected value: 2) |
| Total enthalpy | -2714.32219473 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.03176391 | Eh |
| Rotational entropy | 0.01616831 | Eh |
| Translational entropy | 0.02052193 | Eh |
| Final entropy | 0.06949144 | Eh |
| Final Gibbs free energy | -2714.39168617 | Eh |
Report data
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