GENERAL INFO
| Title: | Ni_2TFA_1H2O_2ACN_Iso3_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451459 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H8F6N2NiO5 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
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 | -0.04875233276081Eh |
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 | -2902.78567671825203 | Eh |
| Nuclear Repulsion | 2501.39943772062315 | Eh |
| Electronic Energy | -5404.13635357332714 | Eh |
| One Electron Energy | -9006.38279246100319 | Eh |
| Two Electron Energy | 3602.24643888767650 | Eh |
| Potential Energy | -5797.80803074809501 | Eh |
| Kinetic Energy | 2895.02235402984297 | Eh |
| Virial Ratio | 2.00268161061955 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.405012898 | 9.593994358 | 0.188981460 |
| y | 31.854998399 | -24.653208379 | 7.201790020 |
| z | 9.747433630 | -6.896905550 | 2.850528080 |
| μ [Debye] | 19.693112729 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2902.78567672 | Eh |
| Dispersion correction | -0.04998117 | Eh |
| Final Single Point Energy | -2902.83565789 | Eh |
| CPCM Dielectric | -0.04875233 | Eh |
| Nuclear Repulsion | 2501.39943772 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
Report data
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