GENERAL INFO
| Title: | C_9_R_1_9_R_1_9_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487281 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C2H3F |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C2 | 1.160849 |
| C2 | C3 | 1.337157 |
| C3 | H5 | 1.138635 |
| C3 | H6 | 1.138767 |
| C3 | H4 | 1.138805 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -176.40970248 | Eh |
| Nuclear Repulsion | 68.84269450 | Eh |
| Electronic Energy | -245.25239697 | Eh |
| One Electron Energy | -363.50276482 | Eh |
| Two Electron Energy | 118.25036785 | Eh |
| Potential Energy | -352.38438935 | Eh |
| Kinetic Energy | 175.97468687 | Eh |
| Virial Ratio | 2.00247204 | |
| MP2 Energy | -176.69596489 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.97745 | 3.85173 | -2.12572 |
| y | 0.02450 | -0.01590 | 0.00860 |
| z | -0.05782 | 0.03740 | -0.02042 |
| μ [Debye] | 5.40344 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -176.40970248 | Eh |
| Dispersion correction | -0.00140391 | Eh |
| Final Single Point Energy | -176.6973688 | Eh |
| Nuclear Repulsion | 68.8426945 | Eh |
| MP2 Energy | -176.69596489 | Eh |
Report data
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