GENERAL INFO
| Title: | C_7_R_1_7_R_1_7_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487256 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CHF |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F2 | 1.129499 |
| C1 | H3 | 1.202301 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -137.00324714 | Eh |
| Nuclear Repulsion | 29.98248490 | Eh |
| Electronic Energy | -166.98573204 | Eh |
| One Electron Energy | -236.28839794 | Eh |
| Two Electron Energy | 69.30266590 | Eh |
| Potential Energy | -273.25827947 | Eh |
| Kinetic Energy | 136.25503233 | Eh |
| Virial Ratio | 2.00549128 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.18177 | -0.30183 | -2.48360 |
| y | -0.01873 | -0.00208 | -0.02081 |
| z | 0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 6.31303 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -137.00324714 | Eh |
| Dispersion correction | -0.00031246 | Eh |
| Final Single Point Energy | -137.00108059 | Eh |
| Nuclear Repulsion | 29.9824849 | Eh |
Report data
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