GENERAL INFO
| Title: | Silafluofen_CONF90_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407344 |
| 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 | 1.881675 |
| Si1 | C5 | 1.890024 |
| Si1 | C8 | 1.882504 |
| Si1 | C7 | 1.883532 |
| F2 | C21 | 1.340879 |
| O3 | C22 | 1.422771 |
| O3 | C16 | 1.347534 |
| O4 | C24 | 1.367169 |
| O4 | C19 | 1.364076 |
| C5 | H30 | 1.095978 |
| C5 | H31 | 1.094242 |
| C5 | C6 | 1.536185 |
| C6 | H33 | 1.092423 |
| C6 | C10 | 1.534500 |
| C6 | H32 | 1.095358 |
| C7 | C12 | 1.399361 |
| C7 | C11 | 1.394775 |
| C8 | H36 | 1.092657 |
| C8 | H34 | 1.091933 |
| C8 | H35 | 1.092494 |
| C9 | H39 | 1.092433 |
| C9 | H38 | 1.092220 |
| C9 | H37 | 1.092089 |
| C10 | C13 | 1.503377 |
| C10 | H41 | 1.093186 |
| C10 | H40 | 1.092718 |
| C11 | H42 | 1.084501 |
| C11 | C14 | 1.388962 |
| C12 | H43 | 1.084470 |
| C12 | C15 | 1.383741 |
| C13 | C18 | 1.395120 |
| C13 | C17 | 1.389697 |
| C14 | C16 | 1.393050 |
| C14 | H44 | 1.081630 |
| C15 | H45 | 1.083701 |
| C15 | C16 | 1.396119 |
| C17 | C19 | 1.389278 |
| C17 | H46 | 1.084147 |
| C18 | H47 | 1.083180 |
| C18 | C20 | 1.384684 |
| C19 | C21 | 1.384000 |
| C20 | C21 | 1.380076 |
| C20 | H48 | 1.082560 |
| C22 | C23 | 1.513474 |
| C22 | H49 | 1.090342 |
| C22 | H50 | 1.093983 |
| C23 | H51 | 1.090950 |
| C23 | H53 | 1.090234 |
| C23 | H52 | 1.090650 |
| C24 | C25 | 1.389428 |
| C24 | C26 | 1.389520 |
| C25 | C27 | 1.386399 |
| C25 | H54 | 1.082916 |
| C26 | H55 | 1.082297 |
| C26 | C28 | 1.388472 |
| C27 | C29 | 1.388881 |
| C27 | H56 | 1.082467 |
| C28 | H57 | 1.082828 |
| C28 | C29 | 1.387407 |
| C29 | H58 | 1.081980 |
Solvation input
| CPCM Dielectric | -0.02345604Eh |
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 | -1510.06603058 | Eh |
| Nuclear Repulsion | 3022.17912461 | Eh |
| Electronic Energy | -4532.24515519 | Eh |
| One Electron Energy | -8074.63873692 | Eh |
| Two Electron Energy | 3542.39358173 | Eh |
| Potential Energy | -3013.97136228 | Eh |
| Kinetic Energy | 1503.90533170 | Eh |
| Virial Ratio | 2.00409647 | |
| Dispersion correction | -0.035918264 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.88278 | 21.11716 | -0.76562 |
| y | -2.95789 | 2.47727 | -0.48062 |
| z | 12.57514 | -12.50874 | 0.06639 |
| μ [Debye] | 2.30391 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06603058 | Eh |
| Final Single Point Energy | -1510.10194884 | |
| CPCM Dielectric | -0.02345604 | Eh |
| Nuclear Repulsion | 3022.17912461 | Eh |
| Dispersion correction | -0.035918264 | Eh |
Report data
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