GENERAL INFO
| Title: | Si_9_P_1_9_F_1_P_1_9_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488746 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3F2Si |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Si2 | 1.555384 |
| Si2 | C4 | 1.811166 |
| Si2 | F3 | 1.555742 |
| C4 | H6 | 1.095051 |
| C4 | H7 | 1.090309 |
| C4 | H5 | 1.092590 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -528.23583742 | Eh |
| Nuclear Repulsion | 173.12690876 | Eh |
| Electronic Energy | -701.36274618 | Eh |
| One Electron Energy | -1066.78265167 | Eh |
| Two Electron Energy | 365.41990548 | Eh |
| Potential Energy | -1055.58009492 | Eh |
| Kinetic Energy | 527.34425750 | Eh |
| Virial Ratio | 2.00169070 | |
| MP2 Energy | -528.64283318 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.75228 | 6.15957 | -1.59271 |
| y | -0.01324 | 0.00834 | -0.00490 |
| z | -0.17860 | 0.13254 | -0.04606 |
| μ [Debye] | 4.05006 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -528.23583742 | Eh |
| Dispersion correction | -0.00343129 | Eh |
| Final Single Point Energy | -528.64626447 | Eh |
| Nuclear Repulsion | 173.12690876 | Eh |
| MP2 Energy | -528.64283318 | Eh |
Report data
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