GENERAL INFO
| Title: | Si_2_P_1_2_O_P_1_2_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488526 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4OSi |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C2 | 1.858952 |
| Si1 | H4 | 1.487340 |
| Si1 | O3 | 1.522082 |
| C2 | H5 | 1.092369 |
| C2 | H7 | 1.087941 |
| C2 | H6 | 1.092036 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -404.70561782 | Eh |
| Nuclear Repulsion | 101.70811896 | Eh |
| Electronic Energy | -506.41373678 | Eh |
| One Electron Energy | -760.82339578 | Eh |
| Two Electron Energy | 254.40965899 | Eh |
| Potential Energy | -808.78642617 | Eh |
| Kinetic Energy | 404.08080835 | Eh |
| Virial Ratio | 2.00154625 | |
| MP2 Energy | -404.99161548 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.96471 | 3.56309 | -1.40162 |
| y | 2.04559 | -0.91997 | 1.12562 |
| z | 1.37503 | -0.73981 | 0.63522 |
| μ [Debye] | 4.84615 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -404.70561782 | Eh |
| Dispersion correction | -0.00354036 | Eh |
| Final Single Point Energy | -404.99515585 | Eh |
| Nuclear Repulsion | 101.70811896 | Eh |
| MP2 Energy | -404.99161548 | Eh |
Report data
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