GENERAL INFO
| Title: | Silafluofen_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444681 |
| 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 | 1.881727 |
| Si1 | C7 | 1.880155 |
| Si1 | C9 | 1.889275 |
| Si1 | C5 | 1.896698 |
| F2 | C21 | 1.342412 |
| O3 | C22 | 1.422541 |
| O3 | C16 | 1.348319 |
| O4 | C24 | 1.368671 |
| O4 | C19 | 1.360312 |
| C5 | H31 | 1.096276 |
| C5 | H30 | 1.096302 |
| C5 | C6 | 1.533029 |
| C6 | H33 | 1.094238 |
| C6 | C10 | 1.527742 |
| C6 | H32 | 1.093607 |
| C7 | C12 | 1.392239 |
| C7 | C11 | 1.400405 |
| C8 | H34 | 1.092311 |
| C8 | H36 | 1.090868 |
| C8 | H35 | 1.092644 |
| C9 | H37 | 1.092273 |
| C9 | H39 | 1.092770 |
| C9 | H38 | 1.092855 |
| C10 | C13 | 1.504655 |
| C10 | H41 | 1.092974 |
| C10 | H40 | 1.094549 |
| C11 | H42 | 1.085166 |
| C11 | C14 | 1.381362 |
| C12 | H43 | 1.084217 |
| C12 | C15 | 1.392225 |
| C13 | C17 | 1.390962 |
| C13 | C18 | 1.393013 |
| C14 | H44 | 1.083654 |
| C14 | C16 | 1.397653 |
| C15 | H45 | 1.081765 |
| C15 | C16 | 1.391272 |
| C17 | H46 | 1.083484 |
| C17 | C19 | 1.388227 |
| C18 | C20 | 1.386520 |
| C18 | H47 | 1.082988 |
| C19 | C21 | 1.386536 |
| C20 | H48 | 1.082690 |
| C20 | C21 | 1.378252 |
| C22 | H50 | 1.090464 |
| C22 | C23 | 1.512896 |
| C22 | H49 | 1.094144 |
| C23 | H52 | 1.091132 |
| C23 | H51 | 1.090546 |
| C23 | H53 | 1.088569 |
| C24 | C25 | 1.389648 |
| C24 | C26 | 1.387294 |
| C25 | C27 | 1.387076 |
| C25 | H54 | 1.082835 |
| C26 | H55 | 1.082712 |
| C26 | C28 | 1.387636 |
| C27 | C29 | 1.388515 |
| C27 | H56 | 1.082479 |
| C28 | H57 | 1.082359 |
| C28 | C29 | 1.387656 |
| C29 | H58 | 1.081996 |
Solvation input
| CPCM Dielectric | -0.02276300Eh |
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 | -1510.06461149 | Eh |
| Nuclear Repulsion | 3073.61295366 | Eh |
| Electronic Energy | -4583.67756515 | Eh |
| One Electron Energy | -8178.66478978 | Eh |
| Two Electron Energy | 3594.98722463 | Eh |
| Potential Energy | -3013.96995352 | Eh |
| Kinetic Energy | 1503.90534203 | Eh |
| Virial Ratio | 2.00409552 | |
| Dispersion correction | -0.037396419 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.16579 | 18.55165 | -0.61414 |
| y | 8.01110 | -8.45550 | -0.44440 |
| z | -1.90343 | 1.38279 | -0.52064 |
| μ [Debye] | 2.33752 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06461149 | Eh |
| Final Single Point Energy | -1510.10200791 | |
| CPCM Dielectric | -0.022763 | Eh |
| Nuclear Repulsion | 3073.61295366 | Eh |
| Dispersion correction | -0.037396419 | Eh |
Report data
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