GENERAL INFO
| Title: | Si_9_P_1_9_F_1_P_1_9_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488745 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3F2Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Si2 | 1.555384 |
| Si2 | C4 | 1.811166 |
| Si2 | F3 | 1.555743 |
| C4 | H6 | 1.095052 |
| C4 | H7 | 1.090309 |
| C4 | H5 | 1.092588 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -528.07304566 | Eh |
| Nuclear Repulsion | 173.12049265 | Eh |
| Electronic Energy | -701.19353831 | Eh |
| One Electron Energy | -1066.05687211 | Eh |
| Two Electron Energy | 364.86333380 | Eh |
| Potential Energy | -1053.90847352 | Eh |
| Kinetic Energy | 525.83542786 | Eh |
| Virial Ratio | 2.00425536 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.75228 | 6.26392 | -1.48836 |
| y | -0.01324 | 0.01680 | 0.00356 |
| z | -0.17860 | 0.14415 | -0.03445 |
| μ [Debye] | 3.78414 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -528.07304566 | Eh |
| Dispersion correction | -0.00205569 | Eh |
| Final Single Point Energy | -528.06697595 | Eh |
| Nuclear Repulsion | 173.12049265 | Eh |
Report data
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