GENERAL INFO
| Title: | Silafluofen_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444634 |
| 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 | 1.882981 |
| Si1 | C9 | 1.883217 |
| Si1 | C8 | 1.884524 |
| Si1 | C5 | 1.904176 |
| F2 | C21 | 1.340286 |
| O3 | C16 | 1.345129 |
| O3 | C22 | 1.421262 |
| O4 | C24 | 1.367681 |
| O4 | C19 | 1.363120 |
| C5 | H30 | 1.095248 |
| C5 | C6 | 1.528981 |
| C5 | H31 | 1.096181 |
| C6 | H33 | 1.093311 |
| C6 | H32 | 1.094677 |
| C6 | C10 | 1.528600 |
| C7 | C12 | 1.394936 |
| C7 | C11 | 1.398817 |
| C8 | H34 | 1.092178 |
| C8 | H36 | 1.092347 |
| C8 | H35 | 1.092769 |
| C9 | H39 | 1.092357 |
| C9 | H38 | 1.092777 |
| C9 | H37 | 1.091513 |
| C10 | H41 | 1.092980 |
| C10 | H40 | 1.093088 |
| C10 | C13 | 1.501618 |
| C11 | H42 | 1.084253 |
| C11 | C14 | 1.384661 |
| C12 | H43 | 1.085379 |
| C12 | C15 | 1.389017 |
| C13 | C17 | 1.392264 |
| C13 | C18 | 1.391505 |
| C14 | C16 | 1.395891 |
| C14 | H44 | 1.084065 |
| C15 | H45 | 1.081738 |
| C15 | C16 | 1.393740 |
| C17 | H46 | 1.085294 |
| C17 | C19 | 1.385651 |
| C18 | C20 | 1.388146 |
| C18 | H47 | 1.083047 |
| C19 | C21 | 1.386967 |
| C20 | H48 | 1.082610 |
| C20 | C21 | 1.378616 |
| C22 | H49 | 1.095337 |
| C22 | C23 | 1.508215 |
| C22 | H50 | 1.095220 |
| C23 | H52 | 1.090524 |
| C23 | H53 | 1.090211 |
| C23 | H51 | 1.090686 |
| C24 | C26 | 1.388663 |
| C24 | C25 | 1.389811 |
| C25 | C27 | 1.387891 |
| C25 | H54 | 1.082326 |
| C26 | H55 | 1.083082 |
| C26 | C28 | 1.386373 |
| C27 | C29 | 1.388028 |
| C27 | H56 | 1.082470 |
| C28 | C29 | 1.388538 |
| C28 | H57 | 1.082430 |
| C29 | H58 | 1.082010 |
Solvation input
| CPCM Dielectric | -0.02360619Eh |
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 | -1510.06938596 | Eh |
| Nuclear Repulsion | 2972.54565547 | Eh |
| Electronic Energy | -4482.61504142 | Eh |
| One Electron Energy | -7975.64665859 | Eh |
| Two Electron Energy | 3493.03161716 | Eh |
| Potential Energy | -3013.98055464 | Eh |
| Kinetic Energy | 1503.91116869 | Eh |
| Virial Ratio | 2.00409480 | |
| Dispersion correction | -0.034097856 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.33965 | 18.33317 | -1.00648 |
| y | 25.32638 | -24.62891 | 0.69747 |
| z | 4.84178 | -4.45569 | 0.38609 |
| μ [Debye] | 3.26355 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06938596 | Eh |
| Final Single Point Energy | -1510.10348381 | |
| CPCM Dielectric | -0.02360619 | Eh |
| Nuclear Repulsion | 2972.54565547 | Eh |
| Dispersion correction | -0.034097856 | Eh |
Report data
This HTML file
