GENERAL INFO
| Title: | C_36_P_1_36_O_P_1_36_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487134 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4OP2 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | C2 | 1.875687 |
| P1 | H6 | 1.412799 |
| P1 | H5 | 1.409558 |
| C2 | O4 | 1.197061 |
| P3 | H8 | 1.409687 |
| P3 | H7 | 1.412563 |
| P3 | C2 | 1.874804 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -797.58472358 | Eh |
| Nuclear Repulsion | 199.43551019 | Eh |
| Electronic Energy | -997.02023377 | Eh |
| One Electron Energy | -1497.75235303 | Eh |
| Two Electron Energy | 500.73211926 | Eh |
| Potential Energy | -1594.35685618 | Eh |
| Kinetic Energy | 796.77213261 | Eh |
| Virial Ratio | 2.00101985 | |
| MP2 Energy | -797.95917092 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.58960 | -0.62166 | -0.03206 |
| y | -3.41425 | 2.58026 | -0.83399 |
| z | -0.34607 | 0.85795 | 0.51188 |
| μ [Debye] | 2.48862 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -797.58472358 | Eh |
| Dispersion correction | -0.00633611 | Eh |
| Final Single Point Energy | -797.96550703 | Eh |
| Nuclear Repulsion | 199.43551019 | Eh |
| MP2 Energy | -797.95917092 | Eh |
Report data
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