GENERAL INFO
| Title: | C_35_P_1_35_O_P_1_35_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487122 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3OP |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | P2 | 1.859916 |
| C1 | O3 | 1.196213 |
| C1 | H4 | 1.108927 |
| P2 | H6 | 1.409674 |
| P2 | H5 | 1.412817 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -455.90934688 | Eh |
| Nuclear Repulsion | 95.43468547 | Eh |
| Electronic Energy | -551.34403234 | Eh |
| One Electron Energy | -817.73649179 | Eh |
| Two Electron Energy | 266.39245944 | Eh |
| Potential Energy | -911.25973588 | Eh |
| Kinetic Energy | 455.35038900 | Eh |
| Virial Ratio | 2.00122753 | |
| MP2 Energy | -456.19993909 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.94558 | -0.22684 | 0.71873 |
| y | -1.88809 | 1.41441 | -0.47368 |
| z | 0.08031 | -0.55933 | -0.47902 |
| μ [Debye] | 2.50391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -455.90934688 | Eh |
| Dispersion correction | -0.00287773 | Eh |
| Final Single Point Energy | -456.20281682 | Eh |
| Nuclear Repulsion | 95.43468547 | Eh |
| MP2 Energy | -456.19993909 | Eh |
Report data
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