GENERAL INFO
| Title: | Ni_2TFA_3H2O_1ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451488 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H9F6NNiO7 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.246375 |
| O2 | C3 | 1.246184 |
| C3 | C8 | 1.560995 |
| C3 | O5 | 1.266249 |
| O4 | Ni18 | 2.055278 |
| O4 | C6 | 1.266351 |
| O5 | Ni18 | 2.053406 |
| C6 | C7 | 1.560954 |
| C7 | F11 | 1.359904 |
| C7 | F9 | 1.359841 |
| C7 | F10 | 1.350618 |
| C8 | F12 | 1.359748 |
| C8 | F14 | 1.360062 |
| C8 | F13 | 1.350583 |
| O15 | Ni18 | 2.088827 |
| O15 | H17 | 1.005172 |
| O15 | H16 | 0.970731 |
| Ni18 | O19 | 2.105802 |
| Ni18 | O22 | 2.090164 |
| Ni18 | N26 | 1.999047 |
| O19 | H21 | 0.972125 |
| O19 | H20 | 0.972055 |
| O22 | H24 | 1.005267 |
| O22 | H23 | 0.971448 |
| C25 | C27 | 1.449320 |
| C25 | N26 | 1.155057 |
| C27 | H28 | 1.093285 |
| C27 | H29 | 1.093324 |
| C27 | H30 | 1.093351 |
Solvation input
| CPCM Dielectric | -0.04224124008759Eh |
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 | -2923.78586033963711 | Eh |
| Nuclear Repulsion | 2492.88154423187552 | Eh |
| Electronic Energy | -5416.62516333142594 | Eh |
| One Electron Energy | -9020.59028901509009 | Eh |
| Two Electron Energy | 3603.96512568366461 | Eh |
| Potential Energy | -5839.83133550865386 | Eh |
| Kinetic Energy | 2916.04547516901675 | Eh |
| Virial Ratio | 2.00265441168066 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.354693042 | -1.798451876 | -0.443758834 |
| y | -3.687314213 | 3.072066860 | -0.615247352 |
| z | -7.470634510 | 6.120252276 | -1.350382235 |
| μ [Debye] | 3.936902451 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2923.78586034 | Eh |
| Dispersion correction | -0.03767314 | Eh |
| Final Single Point Energy | -2923.82353171 | Eh |
| CPCM Dielectric | -0.04224124 | Eh |
| Nuclear Repulsion | 2492.88154423 | Eh |
| Zero point vibrational energy | 0.17395155 | Eh |
| <S^2> | 2.003 | (expected value: 2) |
| Total enthalpy | -2923.62078878 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04750362 | Eh |
| Rotational entropy | 0.0166482 | Eh |
| Translational entropy | 0.02076132 | Eh |
| Final entropy | 0.08595042 | Eh |
| Final Gibbs free energy | -2923.70673921 | Eh |
Report data
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