GENERAL INFO
| Title: | Silafluofen_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415468 |
| 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 | 1.883255 |
| Si1 | C9 | 1.882141 |
| Si1 | C7 | 1.880539 |
| Si1 | C5 | 1.895495 |
| F2 | C21 | 1.340815 |
| O3 | C16 | 1.348727 |
| O3 | C22 | 1.423001 |
| O4 | C24 | 1.369251 |
| O4 | C19 | 1.361909 |
| C5 | C6 | 1.534340 |
| C5 | H30 | 1.095746 |
| C5 | H31 | 1.095530 |
| C6 | H33 | 1.095609 |
| C6 | H32 | 1.094208 |
| C6 | C10 | 1.532287 |
| C7 | C12 | 1.394274 |
| C7 | C11 | 1.399451 |
| C8 | H35 | 1.092629 |
| C8 | H34 | 1.091994 |
| C8 | H36 | 1.092123 |
| C9 | H37 | 1.092180 |
| C9 | H38 | 1.092635 |
| C9 | H39 | 1.091890 |
| C10 | H40 | 1.093107 |
| C10 | C13 | 1.501458 |
| C10 | H41 | 1.091981 |
| C11 | C14 | 1.382441 |
| C11 | H42 | 1.084821 |
| C12 | H43 | 1.084491 |
| C12 | C15 | 1.390363 |
| C13 | C18 | 1.391432 |
| C13 | C17 | 1.392062 |
| C14 | H44 | 1.083585 |
| C14 | C16 | 1.396266 |
| C15 | H45 | 1.082778 |
| C15 | C16 | 1.392667 |
| C17 | C19 | 1.386444 |
| C17 | H46 | 1.084266 |
| C18 | C20 | 1.387853 |
| C18 | H47 | 1.082994 |
| C19 | C21 | 1.388258 |
| C20 | C21 | 1.378086 |
| C20 | H48 | 1.082653 |
| C22 | C23 | 1.513036 |
| C22 | H50 | 1.090143 |
| C22 | H49 | 1.094280 |
| C23 | H52 | 1.090600 |
| C23 | H51 | 1.090926 |
| C23 | H53 | 1.090528 |
| C24 | C25 | 1.387987 |
| C24 | C26 | 1.389561 |
| C25 | H54 | 1.082522 |
| C25 | C27 | 1.387341 |
| C26 | C28 | 1.387861 |
| C26 | H55 | 1.082652 |
| C27 | H56 | 1.082439 |
| C27 | C29 | 1.388070 |
| C28 | C29 | 1.388409 |
| C28 | H57 | 1.082543 |
| C29 | H58 | 1.082010 |
Solvation input
| CPCM Dielectric | -0.02201280Eh |
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 | -1510.06657342 | Eh |
| Nuclear Repulsion | 2998.24225418 | Eh |
| Electronic Energy | -4508.30882760 | Eh |
| One Electron Energy | -8026.03559537 | Eh |
| Two Electron Energy | 3517.72676777 | Eh |
| Potential Energy | -3013.97336738 | Eh |
| Kinetic Energy | 1503.90679396 | Eh |
| Virial Ratio | 2.00409585 | |
| Dispersion correction | -0.036088769 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.93161 | 19.34497 | -0.58664 |
| y | 20.71329 | -20.22903 | 0.48427 |
| z | 0.57054 | -0.23746 | 0.33308 |
| μ [Debye] | 2.11077 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06657342 | Eh |
| Final Single Point Energy | -1510.10266219 | |
| CPCM Dielectric | -0.0220128 | Eh |
| Nuclear Repulsion | 2998.24225418 | Eh |
| Dispersion correction | -0.036088769 | Eh |
Report data
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