GENERAL INFO
| Title: | Silafluofen_CONF64_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407222 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H29FO2Si |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C8 | 1.884404 |
| Si1 | C9 | 1.881930 |
| Si1 | C7 | 1.883548 |
| Si1 | C5 | 1.893528 |
| F2 | C21 | 1.340009 |
| O3 | C16 | 1.351752 |
| O3 | C22 | 1.423976 |
| O4 | C24 | 1.372510 |
| O4 | C19 | 1.370078 |
| C5 | C6 | 1.529301 |
| C5 | H30 | 1.095853 |
| C5 | H31 | 1.095756 |
| C6 | H32 | 1.093289 |
| C6 | H33 | 1.094166 |
| C6 | C10 | 1.530785 |
| C7 | C11 | 1.395533 |
| C7 | C12 | 1.398356 |
| C8 | H35 | 1.092123 |
| C8 | H36 | 1.091743 |
| C8 | H34 | 1.091918 |
| C9 | H39 | 1.091783 |
| C9 | H37 | 1.092072 |
| C9 | H38 | 1.091664 |
| C10 | H41 | 1.092537 |
| C10 | H40 | 1.093423 |
| C10 | C13 | 1.504505 |
| C11 | C14 | 1.390270 |
| C11 | H42 | 1.085227 |
| C12 | C15 | 1.383393 |
| C12 | H43 | 1.084056 |
| C13 | C17 | 1.391854 |
| C13 | C18 | 1.393841 |
| C14 | H44 | 1.082176 |
| C14 | C16 | 1.394339 |
| C15 | H45 | 1.083374 |
| C15 | C16 | 1.395536 |
| C17 | C19 | 1.385338 |
| C17 | H46 | 1.083728 |
| C18 | H47 | 1.082811 |
| C18 | C20 | 1.386263 |
| C19 | C21 | 1.385327 |
| C20 | H48 | 1.082221 |
| C20 | C21 | 1.378173 |
| C22 | H50 | 1.089830 |
| C22 | H49 | 1.092906 |
| C22 | C23 | 1.511593 |
| C23 | H52 | 1.090327 |
| C23 | H53 | 1.090259 |
| C23 | H51 | 1.088768 |
| C24 | C25 | 1.389666 |
| C24 | C26 | 1.388338 |
| C25 | C27 | 1.385616 |
| C25 | H54 | 1.082467 |
| C26 | C28 | 1.389668 |
| C26 | H55 | 1.082610 |
| C27 | H56 | 1.082148 |
| C27 | C29 | 1.389292 |
| C28 | C29 | 1.386887 |
| C28 | H57 | 1.082062 |
| C29 | H58 | 1.081499 |
Solvation input
| CPCM Dielectric | -0.02540406Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05161636 | Eh |
| Nuclear Repulsion | 3012.68687767 | Eh |
| Electronic Energy | -4522.73849404 | Eh |
| One Electron Energy | -8055.66203137 | Eh |
| Two Electron Energy | 3532.92353734 | Eh |
| Potential Energy | -3013.97032767 | Eh |
| Kinetic Energy | 1503.91871131 | Eh |
| Virial Ratio | 2.00407795 | |
| Dispersion correction | -0.035773373 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.88269 | 17.30414 | -0.57855 |
| y | 15.23197 | -15.44329 | -0.21132 |
| z | 9.25640 | -8.62161 | 0.63479 |
| μ [Debye] | 2.24822 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05161636 | Eh |
| Final Single Point Energy | -1510.08738974 | |
| CPCM Dielectric | -0.02540406 | Eh |
| Nuclear Repulsion | 3012.68687767 | Eh |
| Dispersion correction | -0.035773373 | Eh |
Report data
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