GENERAL INFO
| Title: | C_2_P_1_2_F_1_P_1_2_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487043 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C2H4F |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C3 | 1.425027 |
| C1 | H4 | 1.091331 |
| C1 | F2 | 1.253171 |
| C3 | H5 | 1.102814 |
| C3 | H7 | 1.086551 |
| C3 | H6 | 1.102872 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -177.74468669 | Eh |
| Nuclear Repulsion | 74.87216607 | Eh |
| Electronic Energy | -252.61685275 | Eh |
| One Electron Energy | -384.36120310 | Eh |
| Two Electron Energy | 131.74435035 | Eh |
| Potential Energy | -354.37732782 | Eh |
| Kinetic Energy | 176.63264113 | Eh |
| Virial Ratio | 2.00629581 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.83156 | 4.11768 | -0.71388 |
| y | 2.71609 | -1.67875 | 1.03734 |
| z | 0.22350 | -0.10133 | 0.12217 |
| μ [Debye] | 3.21578 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -177.74468669 | Eh |
| Dispersion correction | -0.00165324 | Eh |
| Final Single Point Energy | -177.73506621 | Eh |
| Nuclear Repulsion | 74.87216607 | Eh |
Report data
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