GENERAL INFO
| Title: | Ni_2TFA_2H2O_1ACN_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451471 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H7F6NNiO6 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
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 | -0.03889175230100Eh |
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 | -2846.48806920478137 | Eh |
| Nuclear Repulsion | 2232.36145600378359 | Eh |
| Electronic Energy | -5078.81063449903650 | Eh |
| One Electron Energy | -8393.37624778477038 | Eh |
| Two Electron Energy | 3314.56561328573389 | Eh |
| Potential Energy | -5685.55194349094381 | Eh |
| Kinetic Energy | 2839.06387428616199 | Eh |
| Virial Ratio | 2.00261501510616 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.536171488 | -2.942461930 | 0.593709558 |
| y | -7.015773958 | 5.493221922 | -1.522552036 |
| z | -13.123774166 | 10.201901730 | -2.921872436 |
| μ [Debye] | 8.509518443 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2846.4880692 | Eh |
| Dispersion correction | -0.04431696 | Eh |
| Final Single Point Energy | -2846.53238617 | Eh |
| CPCM Dielectric | -0.03889175 | Eh |
| Nuclear Repulsion | 2232.361456 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
Report data
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