GENERAL INFO
| Title: | Ni_2TFA_3ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451486 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C10H9F6N3NiO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.231494 |
| O2 | C3 | 1.258684 |
| C3 | C8 | 1.549085 |
| C3 | O5 | 1.260891 |
| O4 | Ni15 | 2.015427 |
| O4 | C6 | 1.276768 |
| C6 | C7 | 1.567154 |
| C7 | F9 | 1.363060 |
| C7 | F11 | 1.361971 |
| C7 | F10 | 1.353009 |
| C8 | F13 | 1.349187 |
| C8 | F14 | 1.356840 |
| C8 | F12 | 1.358549 |
| Ni15 | N19 | 2.025053 |
| Ni15 | N21 | 2.001421 |
| Ni15 | N17 | 2.014109 |
| C16 | C26 | 1.449313 |
| C16 | N17 | 1.154378 |
| C18 | N19 | 1.154551 |
| C18 | C30 | 1.449577 |
| C20 | N21 | 1.154582 |
| C20 | C22 | 1.449338 |
| C22 | H24 | 1.093239 |
| C22 | H23 | 1.093304 |
| C22 | H25 | 1.093433 |
| C26 | H27 | 1.093417 |
| C26 | H28 | 1.093258 |
| C26 | H29 | 1.093244 |
| C30 | H31 | 1.093326 |
| C30 | H32 | 1.093304 |
| C30 | H33 | 1.093309 |
Solvation input
| CPCM Dielectric | -0.05360344584901Eh |
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 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2959.99491899689247 | Eh |
| Nuclear Repulsion | 2722.32091692456606 | Eh |
| Electronic Energy | -5682.26223247560938 | Eh |
| One Electron Energy | -9523.04439686558180 | Eh |
| Two Electron Energy | 3840.78216438997242 | Eh |
| Potential Energy | -5911.99241815488313 | Eh |
| Kinetic Energy | 2951.99749915799021 | Eh |
| Virial Ratio | 2.00270915535707 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.631238837 | 10.843148098 | -1.788090740 |
| y | -11.954505742 | 10.777811254 | -1.176694488 |
| z | -15.609707180 | 11.786294206 | -3.823412973 |
| μ [Debye] | 11.137706726 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2959.994919 | Eh |
| Dispersion correction | -0.04192604 | Eh |
| Final Single Point Energy | -2960.05429095 | Eh |
| CPCM Dielectric | -0.05360345 | Eh |
| Nuclear Repulsion | 2722.32091692 | Eh |
| Zero point vibrational energy | 0.19172373 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
| Total enthalpy | -2959.83093966 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.05355305 | Eh |
| Rotational entropy | 0.01695792 | Eh |
| Translational entropy | 0.02086226 | Eh |
| Final entropy | 0.09241052 | Eh |
| Final Gibbs free energy | -2959.92335018 | Eh |
Report data
This HTML file
