GENERAL INFO
| Title: | C_7_P_1_7_F_1_P_1_7_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487248 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CHF2 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F2 | 1.232212 |
| C1 | H4 | 1.094306 |
| C1 | F3 | 1.232256 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -237.58806940 | Eh |
| Nuclear Repulsion | 74.29707082 | Eh |
| Electronic Energy | -311.88514022 | Eh |
| One Electron Energy | -468.35781574 | Eh |
| Two Electron Energy | 156.47267552 | Eh |
| Potential Energy | -474.66904943 | Eh |
| Kinetic Energy | 237.08098003 | Eh |
| Virial Ratio | 2.00213889 | |
| MP2 Energy | -237.92199039 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.08995 | 0.03012 | -0.05983 |
| y | 1.79042 | -0.60396 | 1.18646 |
| z | 0.00154 | -0.00067 | 0.00087 |
| μ [Debye] | 3.01958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -237.5880694 | Eh |
| Dispersion correction | -0.00061059 | Eh |
| Final Single Point Energy | -237.92260098 | Eh |
| Nuclear Repulsion | 74.29707082 | Eh |
| MP2 Energy | -237.92199039 | Eh |
Report data
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