GENERAL INFO
| Title: | C_2_P_1_2_F_P_1_2_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487046 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C2H4F2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F2 | 1.359829 |
| C1 | F3 | 1.358943 |
| C1 | H5 | 1.092871 |
| C1 | C4 | 1.501955 |
| C4 | H8 | 1.089037 |
| C4 | H7 | 1.089141 |
| C4 | H6 | 1.089617 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -277.77499244 | Eh |
| Nuclear Repulsion | 132.56780681 | Eh |
| Electronic Energy | -410.34279925 | Eh |
| One Electron Energy | -646.89058143 | Eh |
| Two Electron Energy | 236.54778218 | Eh |
| Potential Energy | -553.89045170 | Eh |
| Kinetic Energy | 276.11545926 | Eh |
| Virial Ratio | 2.00601029 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.86129 | 5.22358 | -0.63771 |
| y | -1.92049 | 1.48392 | -0.43657 |
| z | -1.36340 | 1.05872 | -0.30468 |
| μ [Debye] | 2.11153 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -277.77499244 | Eh |
| Dispersion correction | -0.00205524 | Eh |
| Final Single Point Energy | -277.75472019 | Eh |
| Nuclear Repulsion | 132.56780681 | Eh |
Report data
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