GENERAL INFO
| Title: | C_9_P_1_9_F_1_P_1_9_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487272 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C2H3F2 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C2 | 1.248032 |
| C2 | C3 | 1.443829 |
| C2 | F4 | 1.248688 |
| C3 | H5 | 1.103585 |
| C3 | H6 | 1.090178 |
| C3 | H7 | 1.089430 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -276.82222602 | Eh |
| Nuclear Repulsion | 127.74566713 | Eh |
| Electronic Energy | -404.56789315 | Eh |
| One Electron Energy | -625.90981936 | Eh |
| Two Electron Energy | 221.34192622 | Eh |
| Potential Energy | -553.03706341 | Eh |
| Kinetic Energy | 276.21483739 | Eh |
| Virial Ratio | 2.00219897 | |
| MP2 Energy | -277.24545789 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.40764 | 5.09800 | -1.30964 |
| y | -0.46459 | 0.36791 | -0.09668 |
| z | -0.00773 | 0.03125 | 0.02352 |
| μ [Debye] | 3.33843 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -276.82222602 | Eh |
| Dispersion correction | -0.00183094 | Eh |
| Final Single Point Energy | -277.24728883 | Eh |
| Nuclear Repulsion | 127.74566713 | Eh |
| MP2 Energy | -277.24545789 | Eh |
Report data
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