GENERAL INFO
| Title: | Ni_2TFA_1ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451452 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H3F6NNiO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
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 | -0.02226435822768Eh |
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 | -2694.28071612268195 | Eh |
| Nuclear Repulsion | 1856.92358741574913 | Eh |
| Electronic Energy | -4551.18203918020390 | Eh |
| One Electron Energy | -7432.39883066822040 | Eh |
| Two Electron Energy | 2881.21679148801650 | Eh |
| Potential Energy | -5381.76044743216062 | Eh |
| Kinetic Energy | 2687.47973130947867 | Eh |
| Virial Ratio | 2.00253061808577 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.766301732 | 13.458712309 | -3.307589423 |
| y | 2.500304650 | -2.005544138 | 0.494760512 |
| z | 5.172491570 | -4.150547145 | 1.021944425 |
| μ [Debye] | 8.888775603 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2694.28071612 | Eh |
| Dispersion correction | -0.02369837 | Eh |
| Final Single Point Energy | -2694.32518575 | Eh |
| CPCM Dielectric | -0.02226436 | Eh |
| Nuclear Repulsion | 1856.92358742 | Eh |
| Zero point vibrational energy | 0.09993811 | Eh |
| <S^2> | 2.003 | (expected value: 2) |
| Total enthalpy | -2694.20407461 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.03330249 | Eh |
| Rotational entropy | 0.01630782 | Eh |
| Translational entropy | 0.02054394 | Eh |
| Final entropy | 0.07119154 | Eh |
| Final Gibbs free energy | -2694.27526615 | Eh |
Report data
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