GENERAL INFO
| Title: | C_7_P_1_7_F_P_1_7_F_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487251 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CHF3 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H5 | 1.090171 |
| C1 | F4 | 1.330900 |
| C1 | F2 | 1.331242 |
| C1 | F3 | 1.330762 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -337.66513144 | Eh |
| Nuclear Repulsion | 134.02400809 | Eh |
| Electronic Energy | -471.68913953 | Eh |
| One Electron Energy | -735.83367549 | Eh |
| Two Electron Energy | 264.14453596 | Eh |
| Potential Energy | -674.68697945 | Eh |
| Kinetic Energy | 337.02184800 | Eh |
| Virial Ratio | 2.00190873 | |
| MP2 Energy | -338.14436899 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.05573 | -0.03333 | 0.02240 |
| y | 0.07328 | -0.04221 | 0.03107 |
| z | 1.64484 | -0.95518 | 0.68967 |
| μ [Debye] | 1.75569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -337.66513144 | Eh |
| Dispersion correction | -0.00090048 | Eh |
| Final Single Point Energy | -338.14526946 | Eh |
| Nuclear Repulsion | 134.02400809 | Eh |
| MP2 Energy | -338.14436899 | Eh |
Report data
This HTML file
