GENERAL INFO
| Title: | C_9_P_1_9_F_P_1_9_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487274 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C2H3F3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C2 | 1.338687 |
| C2 | C5 | 1.501948 |
| C2 | F4 | 1.339366 |
| C2 | F3 | 1.339807 |
| C5 | H8 | 1.088420 |
| C5 | H7 | 1.088480 |
| C5 | H6 | 1.088475 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -376.85359009 | Eh |
| Nuclear Repulsion | 202.08647035 | Eh |
| Electronic Energy | -578.94006045 | Eh |
| One Electron Energy | -923.71307923 | Eh |
| Two Electron Energy | 344.77301878 | Eh |
| Potential Energy | -751.52218420 | Eh |
| Kinetic Energy | 374.66859411 | Eh |
| Virial Ratio | 2.00583181 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.65083 | -5.79251 | 0.85832 |
| y | -0.35626 | 0.31055 | -0.04571 |
| z | 0.50664 | -0.43959 | 0.06705 |
| μ [Debye] | 2.19139 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -376.85359009 | Eh |
| Dispersion correction | -0.00216274 | Eh |
| Final Single Point Energy | -376.82926816 | Eh |
| Nuclear Repulsion | 202.08647035 | Eh |
Report data
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