GENERAL INFO
| Title: | C_8_P_1_8_F_1_P_1_8_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487259 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CF3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C2 | 1.232647 |
| C2 | F4 | 1.232288 |
| C2 | F3 | 1.232734 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -336.59377722 | Eh |
| Nuclear Repulsion | 129.78845158 | Eh |
| Electronic Energy | -466.38222881 | Eh |
| One Electron Energy | -713.81920244 | Eh |
| Two Electron Energy | 247.43697363 | Eh |
| Potential Energy | -671.29190452 | Eh |
| Kinetic Energy | 334.69812730 | Eh |
| Virial Ratio | 2.00566376 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00046 | -0.00140 | -0.00185 |
| y | -0.00009 | -0.00027 | -0.00035 |
| z | -0.00001 | -0.00002 | -0.00002 |
| μ [Debye] | 0.00480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -336.59377722 | Eh |
| Dispersion correction | -0.00065121 | Eh |
| Final Single Point Energy | -336.57918154 | Eh |
| Nuclear Repulsion | 129.78845158 | Eh |
Report data
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