GENERAL INFO
| Title: | C_8_R_1_8_R_1_8_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487268 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CF2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C2 | 1.152882 |
| C2 | F3 | 1.152870 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -236.03771092 | Eh |
| Nuclear Repulsion | 68.16277269 | Eh |
| Electronic Energy | -304.20048361 | Eh |
| One Electron Energy | -444.08145410 | Eh |
| Two Electron Energy | 139.88097050 | Eh |
| Potential Energy | -470.73771686 | Eh |
| Kinetic Energy | 234.70000594 | Eh |
| Virial Ratio | 2.00569964 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00000 | 0.00009 | 0.00009 |
| y | -0.00093 | -0.00311 | -0.00405 |
| z | -0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 0.01029 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -236.03771092 | Eh |
| Dispersion correction | -0.00035947 | Eh |
| Final Single Point Energy | -236.03351338 | Eh |
| Nuclear Repulsion | 68.16277269 | Eh |
Report data
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