GENERAL INFO
| Title: | C_7_P_1_7_F_1_P_1_7_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487247 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CHF2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F2 | 1.232212 |
| C1 | H4 | 1.094305 |
| C1 | F3 | 1.232255 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -237.53714578 | Eh |
| Nuclear Repulsion | 74.29923065 | Eh |
| Electronic Energy | -311.83637643 | Eh |
| One Electron Energy | -467.98487626 | Eh |
| Two Electron Energy | 156.14849983 | Eh |
| Potential Energy | -473.73917720 | Eh |
| Kinetic Energy | 236.20203142 | Eh |
| Virial Ratio | 2.00565243 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.08995 | 0.03313 | -0.05681 |
| y | 1.79042 | -0.66521 | 1.12521 |
| z | 0.00154 | -0.00073 | 0.00081 |
| μ [Debye] | 2.86370 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -237.53714578 | Eh |
| Dispersion correction | -0.00057957 | Eh |
| Final Single Point Energy | -237.52535794 | Eh |
| Nuclear Repulsion | 74.29923065 | Eh |
Report data
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