GENERAL INFO
| Title: | C_2_P_1_2_F_P_1_2_F_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487047 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C2H4F2 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F2 | 1.359830 |
| C1 | F3 | 1.358942 |
| C1 | H5 | 1.092871 |
| C1 | C4 | 1.501954 |
| C4 | H8 | 1.089037 |
| C4 | H7 | 1.089140 |
| C4 | H6 | 1.089618 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -277.75238765 | Eh |
| Nuclear Repulsion | 132.57611431 | Eh |
| Electronic Energy | -410.32850195 | Eh |
| One Electron Energy | -646.92586637 | Eh |
| Two Electron Energy | 236.59736442 | Eh |
| Potential Energy | -554.92050981 | Eh |
| Kinetic Energy | 277.16812217 | Eh |
| Virial Ratio | 2.00210798 | |
| MP2 Energy | -278.19670746 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.86129 | 5.13797 | -0.72332 |
| y | -1.92049 | 1.41450 | -0.50599 |
| z | -1.36340 | 1.00985 | -0.35355 |
| μ [Debye] | 2.41700 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -277.75238765 | Eh |
| Dispersion correction | -0.00205086 | Eh |
| Final Single Point Energy | -278.19875832 | Eh |
| Nuclear Repulsion | 132.57611431 | Eh |
| MP2 Energy | -278.19670746 | Eh |
Report data
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