GENERAL INFO
| Title: | Silafluofen_CONF90_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407201 |
| 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 | C9 | 1.882467 |
| Si1 | C5 | 1.889688 |
| Si1 | C8 | 1.882985 |
| Si1 | C7 | 1.885027 |
| F2 | C21 | 1.341495 |
| O3 | C22 | 1.424368 |
| O3 | C16 | 1.352184 |
| O4 | C24 | 1.372124 |
| O4 | C19 | 1.367338 |
| C5 | H30 | 1.095481 |
| C5 | H31 | 1.093747 |
| C5 | C6 | 1.536964 |
| C6 | H33 | 1.091747 |
| C6 | C10 | 1.535012 |
| C6 | H32 | 1.095187 |
| C7 | C12 | 1.399729 |
| C7 | C11 | 1.395022 |
| C8 | H36 | 1.092703 |
| C8 | H34 | 1.091426 |
| C8 | H35 | 1.091946 |
| C9 | H39 | 1.091770 |
| C9 | H38 | 1.092049 |
| C9 | H37 | 1.091535 |
| C10 | C13 | 1.502656 |
| C10 | H41 | 1.092626 |
| C10 | H40 | 1.092336 |
| C11 | H42 | 1.084164 |
| C11 | C14 | 1.389191 |
| C12 | H43 | 1.084249 |
| C12 | C15 | 1.383914 |
| C13 | C18 | 1.394222 |
| C13 | C17 | 1.390294 |
| C14 | C16 | 1.392510 |
| C14 | H44 | 1.081408 |
| C15 | H45 | 1.083379 |
| C15 | C16 | 1.395794 |
| C17 | H46 | 1.083584 |
| C17 | C19 | 1.388630 |
| C18 | H47 | 1.082942 |
| C18 | C20 | 1.385101 |
| C19 | C21 | 1.384366 |
| C20 | C21 | 1.379212 |
| C20 | H48 | 1.082210 |
| C22 | C23 | 1.513503 |
| C22 | H49 | 1.089618 |
| C22 | H50 | 1.093103 |
| C23 | H51 | 1.090356 |
| C23 | H53 | 1.089846 |
| C23 | H52 | 1.090147 |
| C24 | C26 | 1.389368 |
| C24 | C25 | 1.388874 |
| C25 | C27 | 1.386573 |
| C25 | H54 | 1.082610 |
| C26 | H55 | 1.082220 |
| C26 | C28 | 1.388229 |
| C27 | H56 | 1.082108 |
| C27 | C29 | 1.388732 |
| C28 | C29 | 1.387942 |
| C28 | H57 | 1.082429 |
| C29 | H58 | 1.081563 |
Solvation input
| CPCM Dielectric | -0.02745768Eh |
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 | -1510.05009395 | Eh |
| Nuclear Repulsion | 3034.45572392 | Eh |
| Electronic Energy | -4544.50581787 | Eh |
| One Electron Energy | -8099.37018704 | Eh |
| Two Electron Energy | 3554.86436917 | Eh |
| Potential Energy | -3013.95554922 | Eh |
| Kinetic Energy | 1503.90545527 | Eh |
| Virial Ratio | 2.00408579 | |
| Dispersion correction | -0.036433230 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.54333 | 20.70713 | -0.83619 |
| y | -3.23214 | 2.61011 | -0.62203 |
| z | 11.90343 | -11.90870 | -0.00527 |
| μ [Debye] | 2.64905 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05009395 | Eh |
| Final Single Point Energy | -1510.08652718 | |
| CPCM Dielectric | -0.02745768 | Eh |
| Nuclear Repulsion | 3034.45572392 | Eh |
| Dispersion correction | -0.036433230 | Eh |
Report data
This HTML file
