GENERAL INFO
| Title: | Ni_2TFA_2H2O_1ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451472 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H7F6NNiO6 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.243687 |
| O2 | C3 | 1.244041 |
| C3 | O5 | 1.269864 |
| C3 | C8 | 1.560292 |
| O4 | Ni18 | 2.012205 |
| O4 | C6 | 1.270756 |
| O5 | Ni18 | 2.012458 |
| C6 | C7 | 1.559784 |
| C7 | F9 | 1.359957 |
| C7 | F11 | 1.357517 |
| C7 | F10 | 1.349527 |
| C8 | F13 | 1.349562 |
| C8 | F14 | 1.358867 |
| C8 | F12 | 1.358677 |
| O15 | Ni18 | 2.037485 |
| O15 | H17 | 1.005365 |
| O15 | H16 | 0.971013 |
| Ni18 | N23 | 1.957063 |
| Ni18 | O19 | 2.044978 |
| O19 | H21 | 1.006657 |
| O19 | H20 | 0.971286 |
| C22 | N23 | 1.154396 |
| C22 | C24 | 1.448149 |
| C24 | H27 | 1.093370 |
| C24 | H26 | 1.093414 |
| C24 | H25 | 1.093310 |
Solvation input
| CPCM Dielectric | -0.03938410902678Eh |
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 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2847.28567008598611 | Eh |
| Nuclear Repulsion | 2217.09281863421938 | Eh |
| Electronic Energy | -5064.33910461117739 | Eh |
| One Electron Energy | -8362.78152584554118 | Eh |
| Two Electron Energy | 3298.44242123436334 | Eh |
| Potential Energy | -5686.98881414765310 | Eh |
| Kinetic Energy | 2839.70314406166653 | Eh |
| Virial Ratio | 2.00267018263517 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.536171392 | -2.977366607 | 0.558804786 |
| y | -7.015774324 | 5.534246696 | -1.481527629 |
| z | -13.123771886 | 10.297957387 | -2.825814498 |
| μ [Debye] | 8.233391235 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2847.28567009 | Eh |
| Dispersion correction | -0.03298055 | Eh |
| Final Single Point Energy | -2847.32588682 | Eh |
| CPCM Dielectric | -0.03938411 | Eh |
| Nuclear Repulsion | 2217.09281863 | Eh |
| Zero point vibrational energy | 0.1496045 | Eh |
| <S^2> | 2.003 | (expected value: 2) |
| Total enthalpy | -2847.15051908 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04181625 | Eh |
| Rotational entropy | 0.01660433 | Eh |
| Translational entropy | 0.0206925 | Eh |
| Final entropy | 0.08015037 | Eh |
| Final Gibbs free energy | -2847.23066945 | Eh |
Report data
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