GENERAL INFO
| Title: | Silafluofen_CONF247_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404597 |
| 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 | C5 | 1.890288 |
| Si1 | C8 | 1.882680 |
| Si1 | C7 | 1.882725 |
| Si1 | C9 | 1.882085 |
| F2 | C21 | 1.339763 |
| O3 | C22 | 1.421328 |
| O3 | C16 | 1.346830 |
| O4 | C24 | 1.366131 |
| O4 | C19 | 1.365223 |
| C5 | H30 | 1.095527 |
| C5 | C6 | 1.528418 |
| C5 | H31 | 1.096046 |
| C6 | C10 | 1.525493 |
| C6 | H32 | 1.093105 |
| C6 | H33 | 1.094707 |
| C7 | C12 | 1.400118 |
| C7 | C11 | 1.393970 |
| C8 | H34 | 1.091834 |
| C8 | H35 | 1.092194 |
| C8 | H36 | 1.092558 |
| C9 | H37 | 1.092069 |
| C9 | H39 | 1.092037 |
| C9 | H38 | 1.092560 |
| C10 | H40 | 1.095402 |
| C10 | H41 | 1.093452 |
| C10 | C13 | 1.508459 |
| C11 | H42 | 1.084381 |
| C11 | C14 | 1.390427 |
| C12 | H43 | 1.084803 |
| C12 | C15 | 1.382605 |
| C13 | C17 | 1.392411 |
| C13 | C18 | 1.394027 |
| C14 | H44 | 1.081616 |
| C14 | C16 | 1.392542 |
| C15 | H45 | 1.083525 |
| C15 | C16 | 1.396909 |
| C17 | H46 | 1.084185 |
| C17 | C19 | 1.387060 |
| C18 | H47 | 1.083222 |
| C18 | C20 | 1.386261 |
| C19 | C21 | 1.384897 |
| C20 | H48 | 1.082711 |
| C20 | C21 | 1.379123 |
| C22 | C23 | 1.514644 |
| C22 | H50 | 1.094223 |
| C22 | H49 | 1.090429 |
| C23 | H53 | 1.090972 |
| C23 | H52 | 1.090167 |
| C23 | H51 | 1.090607 |
| C24 | C26 | 1.390161 |
| C24 | C25 | 1.389175 |
| C25 | C27 | 1.389104 |
| C25 | H54 | 1.082382 |
| C26 | C28 | 1.385649 |
| C26 | H55 | 1.082952 |
| C27 | H56 | 1.082548 |
| C27 | C29 | 1.387264 |
| C28 | H57 | 1.082390 |
| C28 | C29 | 1.389256 |
| C29 | H58 | 1.082003 |
Solvation input
| CPCM Dielectric | -0.02432090Eh |
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 | -1510.06871144 | Eh |
| Nuclear Repulsion | 2948.40568910 | Eh |
| Electronic Energy | -4458.47440054 | Eh |
| One Electron Energy | -7927.66762537 | Eh |
| Two Electron Energy | 3469.19322483 | Eh |
| Potential Energy | -3013.97048959 | Eh |
| Kinetic Energy | 1503.90177815 | Eh |
| Virial Ratio | 2.00410062 | |
| Dispersion correction | -0.032610177 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.61229 | 15.13603 | -0.47627 |
| y | 24.07618 | -23.84024 | 0.23594 |
| z | 20.78721 | -18.83970 | 1.94751 |
| μ [Debye] | 5.13121 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06871144 | Eh |
| Final Single Point Energy | -1510.10132162 | |
| CPCM Dielectric | -0.0243209 | Eh |
| Nuclear Repulsion | 2948.4056891 | Eh |
| Dispersion correction | -0.032610177 | Eh |
Report data
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