GENERAL INFO
| Title: | Si_9_P_1_9_O_P_1_9_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488751 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3FOSi |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Si2 | 1.599086 |
| Si2 | C3 | 1.849354 |
| Si2 | O4 | 1.511427 |
| C3 | H7 | 1.089651 |
| C3 | H6 | 1.086954 |
| C3 | H5 | 1.091436 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -503.75891747 | Eh |
| Nuclear Repulsion | 164.36372741 | Eh |
| Electronic Energy | -668.12264488 | Eh |
| One Electron Energy | -1024.19370001 | Eh |
| Two Electron Energy | 356.07105513 | Eh |
| Potential Energy | -1005.50214849 | Eh |
| Kinetic Energy | 501.74323102 | Eh |
| Virial Ratio | 2.00401737 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.73621 | 5.36957 | -1.36664 |
| y | 0.51432 | -1.36528 | -0.85096 |
| z | -0.19517 | 0.40092 | 0.20576 |
| μ [Debye] | 4.12537 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -503.75891747 | Eh |
| Dispersion correction | -0.00220273 | Eh |
| Final Single Point Energy | -503.75408309 | Eh |
| Nuclear Repulsion | 164.36372741 | Eh |
Report data
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