GENERAL INFO
| Title: | C_35_R_1_35_R_1_35_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487125 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3P |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | P2 | 1.634657 |
| C1 | H3 | 1.102759 |
| P2 | H4 | 1.427957 |
| P2 | H5 | 1.427960 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -379.83335929 | Eh |
| Nuclear Repulsion | 49.00646772 | Eh |
| Electronic Energy | -428.83982701 | Eh |
| One Electron Energy | -607.49930087 | Eh |
| Two Electron Energy | 178.65947386 | Eh |
| Potential Energy | -759.28137853 | Eh |
| Kinetic Energy | 379.44801924 | Eh |
| Virial Ratio | 2.00101553 | |
| MP2 Energy | -379.96997272 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.60809 | -0.32351 | 0.28458 |
| y | -0.00269 | 0.00129 | -0.00141 |
| z | -0.00126 | 0.00077 | -0.00049 |
| μ [Debye] | 0.72335 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -379.83335929 | Eh |
| Dispersion correction | -0.00211406 | Eh |
| Final Single Point Energy | -379.97208677 | Eh |
| Nuclear Repulsion | 49.00646772 | Eh |
| MP2 Energy | -379.96997272 | Eh |
Report data
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