GENERAL INFO
| Title: | Ni_2TFA_1ACN_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451451 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H3F6NNiO4 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.263981 |
| O1 | Ni15 | 2.076578 |
| O2 | C3 | 1.263881 |
| O2 | Ni15 | 2.076541 |
| C3 | C8 | 1.545642 |
| C3 | O5 | 1.264118 |
| O4 | C6 | 1.264110 |
| O4 | Ni15 | 2.074932 |
| O5 | Ni15 | 2.075937 |
| C6 | C7 | 1.545434 |
| C7 | F11 | 1.348163 |
| C7 | F9 | 1.348334 |
| C7 | F10 | 1.357747 |
| C8 | F13 | 1.348136 |
| C8 | F14 | 1.348526 |
| C8 | F12 | 1.357599 |
| Ni15 | N21 | 1.936289 |
| C16 | C20 | 1.447157 |
| C16 | H19 | 1.093463 |
| C16 | H17 | 1.093410 |
| C16 | H18 | 1.093437 |
| C20 | N21 | 1.154187 |
Solvation input
| CPCM Dielectric | -0.02724031392665Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| F | 1.7640 |
| Ni | 1.9560 |
| H | 1.3200 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2693.56844100906255 | Eh |
| Nuclear Repulsion | 1844.33648961420590 | Eh |
| Electronic Energy | -4537.87768436055194 | Eh |
| One Electron Energy | -7406.76049485057865 | Eh |
| Two Electron Energy | 2868.88281049002671 | Eh |
| Potential Energy | -5380.32803752664404 | Eh |
| Kinetic Energy | 2686.75959651758194 | Eh |
| Virial Ratio | 2.00253422170718 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.766299653 | 13.329039651 | -3.437260002 |
| y | 2.500304866 | -1.987139005 | 0.513165860 |
| z | 5.172492223 | -4.110671810 | 1.061820414 |
| μ [Debye] | 9.236754780 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2693.56844101 | Eh |
| Dispersion correction | -0.03224621 | Eh |
| Final Single Point Energy | -2693.60068722 | Eh |
| CPCM Dielectric | -0.02724031 | Eh |
| Nuclear Repulsion | 1844.33648961 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
Report data
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