GENERAL INFO
| Title: | Ni_2TFA_4H2O_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451493 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C4H8F6NiO8 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.246753 |
| O2 | C3 | 1.246222 |
| C3 | O5 | 1.266942 |
| C3 | C8 | 1.560630 |
| O4 | Ni18 | 2.042177 |
| O4 | C6 | 1.265977 |
| O5 | Ni18 | 2.045168 |
| C6 | C7 | 1.560823 |
| C7 | F9 | 1.360431 |
| C7 | F11 | 1.359356 |
| C7 | F10 | 1.350545 |
| C8 | F14 | 1.359155 |
| C8 | F12 | 1.360293 |
| C8 | F13 | 1.350427 |
| O15 | Ni18 | 2.075465 |
| O15 | H17 | 1.006491 |
| O15 | H16 | 0.970507 |
| Ni18 | O25 | 2.073503 |
| Ni18 | O19 | 2.099157 |
| Ni18 | O22 | 2.102852 |
| O19 | H21 | 0.972179 |
| O19 | H20 | 0.972062 |
| O22 | H23 | 0.972109 |
| O22 | H24 | 0.972770 |
| O25 | H27 | 1.004986 |
| O25 | H26 | 0.970644 |
Solvation input
| CPCM Dielectric | -0.04559188030333Eh |
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 | -2866.64208198940651 | Eh |
| Nuclear Repulsion | 2251.20474121434017 | Eh |
| Electronic Energy | -5117.80123643214756 | Eh |
| One Electron Energy | -8463.03814099946976 | Eh |
| Two Electron Energy | 3345.23690456732265 | Eh |
| Potential Energy | -5725.84263539006770 | Eh |
| Kinetic Energy | 2859.20055340066119 | Eh |
| Virial Ratio | 2.00260266058633 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.037920530 | 0.285009230 | 0.322929760 |
| y | 1.226357284 | -0.373304220 | 0.853053064 |
| z | 0.149224506 | -0.493361562 | -0.344137056 |
| μ [Debye] | 2.477977312 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2866.64208199 | Eh |
| Dispersion correction | -0.04424518 | Eh |
| Final Single Point Energy | -2866.68632716 | Eh |
| CPCM Dielectric | -0.04559188 | Eh |
| Nuclear Repulsion | 2251.20474121 | Eh |
| <S^2> | 2.003 | (expected value: 2) |
Report data
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