GENERAL INFO
| Title: | C_8_R_1_8_R_1_8_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487269 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CF2 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C2 | 1.152882 |
| C2 | F3 | 1.152869 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -236.12686432 | Eh |
| Nuclear Repulsion | 68.16246001 | Eh |
| Electronic Energy | -304.28932433 | Eh |
| One Electron Energy | -444.64931550 | Eh |
| Two Electron Energy | 140.35999117 | Eh |
| Potential Energy | -471.69470162 | Eh |
| Kinetic Energy | 235.56783730 | Eh |
| Virial Ratio | 2.00237310 | |
| MP2 Energy | -236.45492067 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00000 | 0.00002 | 0.00002 |
| y | -0.00093 | -0.00334 | -0.00428 |
| z | -0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 0.01087 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -236.12686432 | Eh |
| Dispersion correction | -0.00042079 | Eh |
| Final Single Point Energy | -236.45534146 | Eh |
| Nuclear Repulsion | 68.16246001 | Eh |
| MP2 Energy | -236.45492067 | Eh |
Report data
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