GENERAL INFO
| Title: | Si_8_P_1_8_O_P_1_8_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488740 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F2OSi |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Si2 | 1.582823 |
| Si2 | O4 | 1.504004 |
| Si2 | F3 | 1.582969 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -563.83877470 | Eh |
| Nuclear Repulsion | 168.26507680 | Eh |
| Electronic Energy | -732.10385150 | Eh |
| One Electron Energy | -1118.21349888 | Eh |
| Two Electron Energy | 386.10964738 | Eh |
| Potential Energy | -1126.73397200 | Eh |
| Kinetic Energy | 562.89519730 | Eh |
| Virial Ratio | 2.00167629 | |
| MP2 Energy | -564.2883072 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.22227 | 0.37206 | 0.14979 |
| y | 1.50642 | -2.48699 | -0.98057 |
| z | 0.00076 | 0.00610 | 0.00686 |
| μ [Debye] | 2.52138 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -563.8387747 | Eh |
| Dispersion correction | -0.00183585 | Eh |
| Final Single Point Energy | -564.29014304 | Eh |
| Nuclear Repulsion | 168.2650768 | Eh |
| MP2 Energy | -564.2883072 | Eh |
Report data
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