GENERAL INFO
| Title: | TMSF_gas_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330894 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C3H9FSi |
| Calculation type: | Geometry optimization |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | Si2 | 1.866738 |
| C1 | H6 | 1.095925 |
| C1 | H7 | 1.095348 |
| C1 | H8 | 1.095408 |
| Si2 | F4 | 1.622469 |
| Si2 | C5 | 1.866749 |
| Si2 | C3 | 1.866871 |
| C3 | H9 | 1.095310 |
| C3 | H10 | 1.095916 |
| C3 | H11 | 1.095433 |
| C5 | H12 | 1.095904 |
| C5 | H13 | 1.095409 |
| C5 | H14 | 1.095346 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -509.12393871 | Eh |
| Nuclear Repulsion | 251.23510874 | Eh |
| Electronic Energy | -760.35904745 | Eh |
| One Electron Energy | -1200.38043569 | Eh |
| Two Electron Energy | 440.02138824 | Eh |
| Potential Energy | -1016.36219048 | Eh |
| Kinetic Energy | 507.23825177 | Eh |
| Virial Ratio | 2.00371756 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.27408 | -1.15226 | 0.12183 |
| y | -0.37834 | 0.34144 | -0.03690 |
| z | 7.40831 | -6.69578 | 0.71253 |
| μ [Debye] | 1.83978 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -509.12393871 | Eh |
| Final Single Point Energy | -509.12069234 | |
| Nuclear Repulsion | 251.23510874 | Eh |
Report data
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