GENERAL INFO
| Title: | C_35_P_1_35_F_1_P_1_35_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487116 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3FP |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | P3 | 1.717089 |
| C1 | H4 | 1.090178 |
| C1 | F2 | 1.274328 |
| P3 | H6 | 1.399073 |
| P3 | H5 | 1.400332 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -480.19670760 | Eh |
| Nuclear Repulsion | 103.35662949 | Eh |
| Electronic Energy | -583.55333709 | Eh |
| One Electron Energy | -860.47373741 | Eh |
| Two Electron Energy | 276.92040033 | Eh |
| Potential Energy | -959.82230695 | Eh |
| Kinetic Energy | 479.62559935 | Eh |
| Virial Ratio | 2.00119074 | |
| MP2 Energy | -480.48918956 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.89995 | -1.24758 | 0.65237 |
| y | 2.39673 | -1.52331 | 0.87342 |
| z | -0.53113 | 0.19590 | -0.33523 |
| μ [Debye] | 2.89901 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -480.1967076 | Eh |
| Dispersion correction | -0.00264309 | Eh |
| Final Single Point Energy | -480.49183265 | Eh |
| Nuclear Repulsion | 103.35662949 | Eh |
| MP2 Energy | -480.48918956 | Eh |
Report data
This HTML file
