GENERAL INFO
| Title: | Si_10_P_1_10_F_1_P_1_10_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488268 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C6H5F2Si |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | Si2 | 1.559997 |
| Si2 | C4 | 1.761959 |
| Si2 | F3 | 1.561142 |
| C4 | C5 | 1.408060 |
| C4 | C9 | 1.408033 |
| C5 | H10 | 1.082694 |
| C5 | C6 | 1.378541 |
| C6 | C7 | 1.392330 |
| C6 | H11 | 1.080811 |
| C7 | H12 | 1.081787 |
| C7 | C8 | 1.391713 |
| C8 | H13 | 1.080636 |
| C8 | C9 | 1.378075 |
| C9 | H14 | 1.082631 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -719.43879211 | Eh |
| Nuclear Repulsion | 489.52555036 | Eh |
| Electronic Energy | -1208.96434247 | Eh |
| One Electron Energy | -1949.32940465 | Eh |
| Two Electron Energy | 740.36506218 | Eh |
| Potential Energy | -1437.51074972 | Eh |
| Kinetic Energy | 718.07195761 | Eh |
| Virial Ratio | 2.00190348 | |
| MP2 Energy | -720.24027666 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.44111 | 13.83521 | -0.60590 |
| y | 0.85953 | -0.80815 | 0.05137 |
| z | 1.11434 | -1.07601 | 0.03833 |
| μ [Debye] | 1.54866 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -719.43879211 | Eh |
| Dispersion correction | -0.01192856 | Eh |
| Final Single Point Energy | -720.25220522 | Eh |
| Nuclear Repulsion | 489.52555036 | Eh |
| MP2 Energy | -720.24027666 | Eh |
Report data
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