GENERAL INFO
| Title: | Silafluofen_CONF374_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408689 |
| 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 | 1.893196 |
| Si1 | C7 | 1.882093 |
| Si1 | C8 | 1.882002 |
| Si1 | C9 | 1.881596 |
| F2 | C21 | 1.340631 |
| O3 | C16 | 1.346032 |
| O3 | C22 | 1.421391 |
| O4 | C24 | 1.369478 |
| O4 | C19 | 1.361473 |
| C5 | H31 | 1.096200 |
| C5 | C6 | 1.526847 |
| C5 | H30 | 1.096038 |
| C6 | C10 | 1.531506 |
| C6 | H33 | 1.094417 |
| C6 | H32 | 1.094742 |
| C7 | C11 | 1.399836 |
| C7 | C12 | 1.393742 |
| C8 | H35 | 1.092114 |
| C8 | H36 | 1.092704 |
| C8 | H34 | 1.091818 |
| C9 | H38 | 1.092094 |
| C9 | H37 | 1.092030 |
| C9 | H39 | 1.092556 |
| C10 | H41 | 1.093451 |
| C10 | C13 | 1.502042 |
| C10 | H40 | 1.092930 |
| C11 | H42 | 1.084365 |
| C11 | C14 | 1.382718 |
| C12 | C15 | 1.390558 |
| C12 | H43 | 1.084820 |
| C13 | C18 | 1.391407 |
| C13 | C17 | 1.392698 |
| C14 | C16 | 1.396049 |
| C14 | H44 | 1.083688 |
| C15 | H45 | 1.081878 |
| C15 | C16 | 1.392638 |
| C17 | H46 | 1.084218 |
| C17 | C19 | 1.386226 |
| C18 | H47 | 1.083061 |
| C18 | C20 | 1.388322 |
| C19 | C21 | 1.388255 |
| C20 | H48 | 1.082703 |
| C20 | C21 | 1.377807 |
| C22 | C23 | 1.508164 |
| C22 | H50 | 1.095231 |
| C22 | H49 | 1.095328 |
| C23 | H52 | 1.090608 |
| C23 | H53 | 1.090796 |
| C23 | H51 | 1.090049 |
| C24 | C26 | 1.388014 |
| C24 | C25 | 1.389714 |
| C25 | H54 | 1.082822 |
| C25 | C27 | 1.387504 |
| C26 | C28 | 1.387488 |
| C26 | H55 | 1.082910 |
| C27 | H56 | 1.081658 |
| C27 | C29 | 1.388179 |
| C28 | C29 | 1.387888 |
| C28 | H57 | 1.082418 |
| C29 | H58 | 1.082407 |
Solvation input
| CPCM Dielectric | -0.02339057Eh |
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 | -1510.07209099 | Eh |
| Nuclear Repulsion | 2853.72074905 | Eh |
| Electronic Energy | -4363.79284004 | Eh |
| One Electron Energy | -7737.43583043 | Eh |
| Two Electron Energy | 3373.64299039 | Eh |
| Potential Energy | -3013.98389098 | Eh |
| Kinetic Energy | 1503.91179999 | Eh |
| Virial Ratio | 2.00409618 | |
| Dispersion correction | -0.029915484 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.14498 | 16.42365 | -0.72133 |
| y | 33.07847 | -31.51500 | 1.56347 |
| z | -0.07655 | -0.65221 | -0.72876 |
| μ [Debye] | 4.75245 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07209099 | Eh |
| Final Single Point Energy | -1510.10200647 | |
| CPCM Dielectric | -0.02339057 | Eh |
| Nuclear Repulsion | 2853.72074905 | Eh |
| Dispersion correction | -0.029915484 | Eh |
Report data
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