GENERAL INFO
| Title: | Si_2_P_1_2_F_P_1_2_F_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488523 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4F2Si |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | H5 | 1.479229 |
| Si1 | F3 | 1.609487 |
| Si1 | F2 | 1.609272 |
| Si1 | C4 | 1.853363 |
| C4 | H6 | 1.090248 |
| C4 | H8 | 1.090839 |
| C4 | H7 | 1.090313 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -529.15811568 | Eh |
| Nuclear Repulsion | 181.33311997 | Eh |
| Electronic Energy | -710.49123564 | Eh |
| One Electron Energy | -1094.96886974 | Eh |
| Two Electron Energy | 384.47763410 | Eh |
| Potential Energy | -1057.44622577 | Eh |
| Kinetic Energy | 528.28811009 | Eh |
| Virial Ratio | 2.00164684 | |
| MP2 Energy | -529.58175062 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.77629 | 6.02856 | -0.74773 |
| y | -1.44574 | 1.21330 | -0.23243 |
| z | -2.64240 | 2.18329 | -0.45911 |
| μ [Debye] | 2.30717 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -529.15811568 | Eh |
| Dispersion correction | -0.00356704 | Eh |
| Final Single Point Energy | -529.58531766 | Eh |
| Nuclear Repulsion | 181.33311997 | Eh |
| MP2 Energy | -529.58175062 | Eh |
Report data
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