GENERAL INFO
| Title: | Silafluofen_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404655 |
| 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 | C7 | 1.881909 |
| Si1 | C9 | 1.884848 |
| Si1 | C8 | 1.882031 |
| Si1 | C5 | 1.896783 |
| F2 | C21 | 1.340732 |
| O3 | C22 | 1.423177 |
| O3 | C16 | 1.347441 |
| O4 | C24 | 1.367744 |
| O4 | C19 | 1.365110 |
| C5 | H30 | 1.095832 |
| C5 | C6 | 1.529119 |
| C5 | H31 | 1.095920 |
| C6 | C10 | 1.528862 |
| C6 | H33 | 1.093523 |
| C6 | H32 | 1.094471 |
| C7 | C11 | 1.397843 |
| C7 | C12 | 1.394980 |
| C8 | H35 | 1.092031 |
| C8 | H36 | 1.092250 |
| C8 | H34 | 1.092585 |
| C9 | H38 | 1.092172 |
| C9 | H37 | 1.092555 |
| C9 | H39 | 1.092400 |
| C10 | H40 | 1.092794 |
| C10 | H41 | 1.094279 |
| C10 | C13 | 1.506180 |
| C11 | H42 | 1.084396 |
| C11 | C14 | 1.384704 |
| C12 | H43 | 1.085244 |
| C12 | C15 | 1.388414 |
| C13 | C17 | 1.392402 |
| C13 | C18 | 1.393542 |
| C14 | C16 | 1.395924 |
| C14 | H44 | 1.083701 |
| C15 | H45 | 1.081208 |
| C15 | C16 | 1.393645 |
| C17 | H46 | 1.083984 |
| C17 | C19 | 1.385780 |
| C18 | H47 | 1.083075 |
| C18 | C20 | 1.386922 |
| C19 | C21 | 1.386872 |
| C20 | H48 | 1.082731 |
| C20 | C21 | 1.378328 |
| C22 | H50 | 1.090276 |
| C22 | C23 | 1.513381 |
| C22 | H49 | 1.093406 |
| C23 | H52 | 1.090858 |
| C23 | H53 | 1.090437 |
| C23 | H51 | 1.090754 |
| C24 | C26 | 1.389124 |
| C24 | C25 | 1.388632 |
| C25 | H54 | 1.082918 |
| C25 | C27 | 1.388508 |
| C26 | H55 | 1.082937 |
| C26 | C28 | 1.386345 |
| C27 | H56 | 1.082534 |
| C27 | C29 | 1.387492 |
| C28 | C29 | 1.388920 |
| C28 | H57 | 1.082468 |
| C29 | H58 | 1.081973 |
Solvation input
| CPCM Dielectric | -0.02194518Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.06779854 | Eh |
| Nuclear Repulsion | 3023.19679691 | Eh |
| Electronic Energy | -4533.26459545 | Eh |
| One Electron Energy | -8076.96500378 | Eh |
| Two Electron Energy | 3543.70040832 | Eh |
| Potential Energy | -3013.98034381 | Eh |
| Kinetic Energy | 1503.91254526 | Eh |
| Virial Ratio | 2.00409283 | |
| Dispersion correction | -0.036075965 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.95420 | 19.31474 | -0.63946 |
| y | 22.94415 | -22.44508 | 0.49907 |
| z | 1.90851 | -2.61977 | -0.71126 |
| μ [Debye] | 2.74217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06779854 | Eh |
| Final Single Point Energy | -1510.10387451 | |
| CPCM Dielectric | -0.02194518 | Eh |
| Nuclear Repulsion | 3023.19679691 | Eh |
| Dispersion correction | -0.036075965 | Eh |
Report data
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