GENERAL INFO
| Title: | Ni_2TFA_2H2O_2ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451474 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H10F6N2NiO6 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.247412 |
| O2 | C3 | 1.247419 |
| C3 | O5 | 1.264208 |
| C3 | C8 | 1.561603 |
| O4 | Ni18 | 2.069269 |
| O4 | C6 | 1.264211 |
| O5 | Ni18 | 2.069296 |
| C6 | C7 | 1.561600 |
| C7 | F11 | 1.359780 |
| C7 | F9 | 1.360500 |
| C7 | F10 | 1.350940 |
| C8 | F14 | 1.359791 |
| C8 | F12 | 1.360485 |
| C8 | F13 | 1.350938 |
| O15 | Ni18 | 2.100041 |
| O15 | H17 | 1.006386 |
| O15 | H16 | 0.970764 |
| Ni18 | O19 | 2.099924 |
| Ni18 | N23 | 2.017297 |
| Ni18 | N29 | 2.017334 |
| O19 | H20 | 0.970769 |
| O19 | H21 | 1.006395 |
| C22 | C24 | 1.449543 |
| C22 | N23 | 1.154885 |
| C24 | H25 | 1.093247 |
| C24 | H26 | 1.093341 |
| C24 | H27 | 1.093299 |
| C28 | N29 | 1.154889 |
| C28 | C30 | 1.449535 |
| C30 | H31 | 1.093278 |
| C30 | H32 | 1.093325 |
| C30 | H33 | 1.093311 |
Solvation input
| CPCM Dielectric | -0.04572182707350Eh |
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 | -2980.14854428471290 | Eh |
| Nuclear Repulsion | 2731.49777453101478 | Eh |
| Electronic Energy | -5711.60059698865552 | Eh |
| One Electron Energy | -9571.99773438918419 | Eh |
| Two Electron Energy | 3860.39713740052912 | Eh |
| Potential Energy | -5952.25844607681847 | Eh |
| Kinetic Energy | 2972.10990179210557 | Eh |
| Virial Ratio | 2.00270469220797 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.020086211 | -0.015966135 | 0.004120076 |
| y | 0.022642603 | -0.016506126 | 0.006136476 |
| z | 0.006299083 | -0.005031741 | 0.001267342 |
| μ [Debye] | 0.019061371 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2980.14854428 | Eh |
| Dispersion correction | -0.04197093 | Eh |
| Final Single Point Energy | -2980.19051541 | Eh |
| CPCM Dielectric | -0.04572183 | Eh |
| Nuclear Repulsion | 2731.49777453 | Eh |
| Zero point vibrational energy | 0.19546203 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
| Total enthalpy | -2979.96402483 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.05260046 | Eh |
| Rotational entropy | 0.01688757 | Eh |
| Translational entropy | 0.02084472 | Eh |
| Final entropy | 0.09137003 | Eh |
| Final Gibbs free energy | -2980.05539486 | Eh |
Report data
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