GENERAL INFO
| Title: | Silafluofen_CONF128_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404640 |
| 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 | 1.883689 |
| Si1 | C9 | 1.883116 |
| Si1 | C7 | 1.882003 |
| Si1 | C5 | 1.902366 |
| F2 | C21 | 1.340528 |
| O3 | C22 | 1.422841 |
| O3 | C16 | 1.346421 |
| O4 | C24 | 1.367201 |
| O4 | C19 | 1.364655 |
| C5 | C6 | 1.528359 |
| C5 | H30 | 1.095399 |
| C5 | H31 | 1.096261 |
| C6 | C10 | 1.529323 |
| C6 | H33 | 1.093743 |
| C6 | H32 | 1.094879 |
| C7 | C12 | 1.398193 |
| C7 | C11 | 1.395221 |
| C8 | H35 | 1.092242 |
| C8 | H36 | 1.092189 |
| C8 | H34 | 1.092733 |
| C9 | H37 | 1.091513 |
| C9 | H39 | 1.092382 |
| C9 | H38 | 1.092788 |
| C10 | C13 | 1.501688 |
| C10 | H40 | 1.093160 |
| C10 | H41 | 1.092986 |
| C11 | H42 | 1.085294 |
| C11 | C14 | 1.388950 |
| C12 | H43 | 1.084233 |
| C12 | C15 | 1.384236 |
| C13 | C17 | 1.393980 |
| C13 | C18 | 1.390594 |
| C14 | H44 | 1.081682 |
| C14 | C16 | 1.394228 |
| C15 | H45 | 1.083674 |
| C15 | C16 | 1.395780 |
| C17 | H46 | 1.085018 |
| C17 | C19 | 1.382624 |
| C18 | C20 | 1.389724 |
| C18 | H47 | 1.083107 |
| C19 | C21 | 1.388543 |
| C20 | C21 | 1.377113 |
| C20 | H48 | 1.082627 |
| C22 | C23 | 1.513226 |
| C22 | H49 | 1.094186 |
| C22 | H50 | 1.090246 |
| C23 | H52 | 1.090006 |
| C23 | H51 | 1.090913 |
| C23 | H53 | 1.090370 |
| C24 | C26 | 1.389776 |
| C24 | C25 | 1.388510 |
| C25 | C27 | 1.389302 |
| C25 | H54 | 1.082888 |
| C26 | H55 | 1.083010 |
| C26 | C28 | 1.385636 |
| C27 | H56 | 1.082538 |
| C27 | C29 | 1.386729 |
| C28 | C29 | 1.389425 |
| C28 | H57 | 1.082530 |
| C29 | H58 | 1.081961 |
Solvation input
| CPCM Dielectric | -0.02270306Eh |
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 | -1510.06814772 | Eh |
| Nuclear Repulsion | 2939.52328377 | Eh |
| Electronic Energy | -4449.59143149 | Eh |
| One Electron Energy | -7909.53912415 | Eh |
| Two Electron Energy | 3459.94769266 | Eh |
| Potential Energy | -3013.98157987 | Eh |
| Kinetic Energy | 1503.91343215 | Eh |
| Virial Ratio | 2.00409247 | |
| Dispersion correction | -0.032967242 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.08819 | 19.62449 | -0.46370 |
| y | 16.34236 | -16.43168 | -0.08932 |
| z | 17.90686 | -16.50478 | 1.40207 |
| μ [Debye] | 3.76049 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06814772 | Eh |
| Final Single Point Energy | -1510.10111496 | |
| CPCM Dielectric | -0.02270306 | Eh |
| Nuclear Repulsion | 2939.52328377 | Eh |
| Dispersion correction | -0.032967242 | Eh |
Report data
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