GENERAL INFO
| Title: | Ni_2TFA_1H2O_2ACN_Iso3_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451460 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H8F6N2NiO5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.243402 |
| O2 | C3 | 1.243385 |
| C3 | O5 | 1.269620 |
| C3 | C8 | 1.560555 |
| O4 | Ni18 | 2.011837 |
| O4 | C6 | 1.269565 |
| O5 | Ni18 | 2.012562 |
| C6 | C7 | 1.560379 |
| C7 | F10 | 1.349788 |
| C7 | F11 | 1.360916 |
| C7 | F9 | 1.357646 |
| C8 | F12 | 1.358454 |
| C8 | F13 | 1.349787 |
| C8 | F14 | 1.360055 |
| O15 | Ni18 | 2.026657 |
| O15 | H16 | 1.001824 |
| O15 | H17 | 1.002142 |
| Ni18 | N20 | 2.000656 |
| Ni18 | N26 | 2.001626 |
| C19 | N20 | 1.154814 |
| C19 | C21 | 1.448586 |
| C21 | H23 | 1.093331 |
| C21 | H22 | 1.093291 |
| C21 | H24 | 1.093431 |
| C25 | N26 | 1.154817 |
| C25 | C27 | 1.448543 |
| C27 | H30 | 1.093328 |
| C27 | H29 | 1.093418 |
| C27 | H28 | 1.093313 |
Solvation input
| CPCM Dielectric | -0.04470474482561Eh |
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 | -2903.65470952239457 | Eh |
| Nuclear Repulsion | 2501.39468844401063 | Eh |
| Electronic Energy | -5405.00469322157915 | Eh |
| One Electron Energy | -9006.58619069102315 | Eh |
| Two Electron Energy | 3601.58149746944400 | Eh |
| Potential Energy | -5799.59020035223148 | Eh |
| Kinetic Energy | 2895.93549082983736 | Eh |
| Virial Ratio | 2.00266553544338 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.405009715 | 9.516611431 | 0.111601717 |
| y | 31.854996065 | -24.918348067 | 6.936647998 |
| z | 9.747433825 | -7.020053586 | 2.727380238 |
| μ [Debye] | 18.947589922 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2903.65470952 | Eh |
| Dispersion correction | -0.03742646 | Eh |
| Final Single Point Energy | -2903.69213582 | Eh |
| CPCM Dielectric | -0.04470474 | Eh |
| Nuclear Repulsion | 2501.39468844 | Eh |
| Zero point vibrational energy | 0.17109487 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
| Total enthalpy | -2903.49274431 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04755301 | Eh |
| Rotational entropy | 0.0168017 | Eh |
| Translational entropy | 0.02077992 | Eh |
| Final entropy | 0.08617193 | Eh |
| Final Gibbs free energy | -2903.57891624 | Eh |
Report data
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