GENERAL INFO
| Title: | Si_9_P_1_9_F_P_1_9_F_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488749 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3F3Si |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Si2 | 1.598623 |
| Si2 | F4 | 1.599059 |
| Si2 | F3 | 1.598152 |
| Si2 | C5 | 1.841362 |
| C5 | H6 | 1.089484 |
| C5 | H8 | 1.089670 |
| C5 | H7 | 1.090040 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -628.33866191 | Eh |
| Nuclear Repulsion | 260.94710550 | Eh |
| Electronic Energy | -889.28576741 | Eh |
| One Electron Energy | -1392.45300694 | Eh |
| Two Electron Energy | 503.16723953 | Eh |
| Potential Energy | -1255.57899684 | Eh |
| Kinetic Energy | 627.24033493 | Eh |
| Virial Ratio | 2.00175105 | |
| MP2 Energy | -628.88915232 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.91613 | 6.91113 | -1.00500 |
| y | 0.12530 | -0.11146 | 0.01384 |
| z | 0.26914 | -0.24753 | 0.02161 |
| μ [Debye] | 2.55534 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -628.33866191 | Eh |
| Dispersion correction | -0.00377994 | Eh |
| Final Single Point Energy | -628.89293226 | Eh |
| Nuclear Repulsion | 260.9471055 | Eh |
| MP2 Energy | -628.88915232 | Eh |
Report data
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