GENERAL INFO
| Title: | Ni_2TFA_1H2O_1ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451454 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H5F6NNiO5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.237470 |
| O2 | C3 | 1.239300 |
| C3 | O5 | 1.276070 |
| C3 | C8 | 1.560643 |
| O4 | C6 | 1.279322 |
| O4 | Ni18 | 1.925489 |
| O5 | Ni18 | 1.964645 |
| C6 | C7 | 1.558762 |
| C7 | F10 | 1.347723 |
| C7 | F9 | 1.357827 |
| C7 | F11 | 1.357013 |
| C8 | F14 | 1.357721 |
| C8 | F12 | 1.357151 |
| C8 | F13 | 1.347829 |
| O15 | H17 | 1.001393 |
| O15 | H16 | 1.002772 |
| O15 | Ni18 | 2.000806 |
| Ni18 | N20 | 1.929529 |
| C19 | N20 | 1.154905 |
| C19 | C21 | 1.446206 |
| C21 | H22 | 1.093466 |
| C21 | H24 | 1.093603 |
| C21 | H23 | 1.093512 |
Solvation input
| CPCM Dielectric | -0.03316687744824Eh |
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 | -2770.79583715733042 | Eh |
| Nuclear Repulsion | 2031.67836888505030 | Eh |
| Electronic Energy | -4802.44103916493259 | Eh |
| One Electron Energy | -7887.00684742942940 | Eh |
| Two Electron Energy | 3084.56580826449635 | Eh |
| Potential Energy | -5534.47579710767241 | Eh |
| Kinetic Energy | 2763.67995995034198 | Eh |
| Virial Ratio | 2.00257478337221 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.313461831 | 3.871959388 | 1.558497556 |
| y | 24.191887606 | -18.711217916 | 5.480669690 |
| z | 0.168704708 | 0.485086584 | 0.653791292 |
| μ [Debye] | 14.578069763 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2770.79583716 | Eh |
| Dispersion correction | -0.02925984 | Eh |
| Final Single Point Energy | -2770.82509718 | Eh |
| CPCM Dielectric | -0.03316688 | Eh |
| Nuclear Repulsion | 2031.67836889 | Eh |
| Zero point vibrational energy | 0.12518363 | Eh |
| <S^2> | 2.003 | (expected value: 2) |
| Total enthalpy | -2770.67690854 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.03666304 | Eh |
| Rotational entropy | 0.01651473 | Eh |
| Translational entropy | 0.02062016 | Eh |
| Final entropy | 0.07483523 | Eh |
| Final Gibbs free energy | -2770.75174377 | Eh |
Report data
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