GENERAL INFO
| Title: | Si_7_P_1_7_O_P_1_7_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488728 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HFOSi |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | F2 | 1.593447 |
| Si1 | H4 | 1.471159 |
| Si1 | O3 | 1.510118 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -464.67348659 | Eh |
| Nuclear Repulsion | 103.40147144 | Eh |
| Electronic Energy | -568.07495803 | Eh |
| One Electron Energy | -850.64321279 | Eh |
| Two Electron Energy | 282.56825476 | Eh |
| Potential Energy | -928.62290050 | Eh |
| Kinetic Energy | 463.94941391 | Eh |
| Virial Ratio | 2.00156067 | |
| MP2 Energy | -464.99627405 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.96769 | 2.25854 | 0.29085 |
| y | 1.12617 | 0.27070 | 1.39686 |
| z | 0.00139 | -0.00463 | -0.00324 |
| μ [Debye] | 3.62671 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -464.67348659 | Eh |
| Dispersion correction | -0.00166687 | Eh |
| Final Single Point Energy | -464.99794093 | Eh |
| Nuclear Repulsion | 103.40147144 | Eh |
| MP2 Energy | -464.99627405 | Eh |
Report data
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