GENERAL INFO
| Title: | Silafluofen_CONF388_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415500 |
| 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 | 1.882142 |
| Si1 | C7 | 1.883877 |
| Si1 | C9 | 1.880611 |
| Si1 | C5 | 1.893344 |
| F2 | C21 | 1.339365 |
| O3 | C22 | 1.423028 |
| O3 | C16 | 1.348428 |
| O4 | C19 | 1.364496 |
| O4 | C24 | 1.368139 |
| C5 | C6 | 1.526058 |
| C5 | H30 | 1.095114 |
| C5 | H31 | 1.096460 |
| C6 | H32 | 1.094080 |
| C6 | H33 | 1.094493 |
| C6 | C10 | 1.530544 |
| C7 | C12 | 1.395816 |
| C7 | C11 | 1.399024 |
| C8 | H34 | 1.092557 |
| C8 | H36 | 1.092204 |
| C8 | H35 | 1.092007 |
| C9 | H37 | 1.091994 |
| C9 | H38 | 1.092481 |
| C9 | H39 | 1.091964 |
| C10 | C13 | 1.502631 |
| C10 | H41 | 1.094134 |
| C10 | H40 | 1.092674 |
| C11 | C14 | 1.383763 |
| C11 | H42 | 1.084548 |
| C12 | H43 | 1.084747 |
| C12 | C15 | 1.389126 |
| C13 | C18 | 1.390876 |
| C13 | C17 | 1.392975 |
| C14 | H44 | 1.083710 |
| C14 | C16 | 1.395533 |
| C15 | C16 | 1.392931 |
| C15 | H45 | 1.082338 |
| C17 | C19 | 1.384147 |
| C17 | H46 | 1.084713 |
| C18 | C20 | 1.388576 |
| C18 | H47 | 1.082809 |
| C19 | C21 | 1.387687 |
| C20 | C21 | 1.377992 |
| C20 | H48 | 1.082578 |
| C22 | H49 | 1.094397 |
| C22 | C23 | 1.514009 |
| C22 | H50 | 1.090095 |
| C23 | H53 | 1.090593 |
| C23 | H52 | 1.090921 |
| C23 | H51 | 1.090171 |
| C24 | C25 | 1.390323 |
| C24 | C26 | 1.389882 |
| C25 | C27 | 1.388806 |
| C25 | H54 | 1.082224 |
| C26 | H55 | 1.083034 |
| C26 | C28 | 1.386540 |
| C27 | C29 | 1.387722 |
| C27 | H56 | 1.082565 |
| C28 | C29 | 1.388812 |
| C28 | H57 | 1.082539 |
| C29 | H58 | 1.082037 |
Solvation input
| CPCM Dielectric | -0.02326789Eh |
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 | -1510.06840007 | Eh |
| Nuclear Repulsion | 2904.89168572 | Eh |
| Electronic Energy | -4414.96008580 | Eh |
| One Electron Energy | -7839.34454617 | Eh |
| Two Electron Energy | 3424.38446037 | Eh |
| Potential Energy | -3013.97946255 | Eh |
| Kinetic Energy | 1503.91106248 | Eh |
| Virial Ratio | 2.00409422 | |
| Dispersion correction | -0.032327600 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.78567 | 17.20971 | -0.57596 |
| y | 24.74945 | -24.43964 | 0.30982 |
| z | 2.62369 | -2.38709 | 0.23660 |
| μ [Debye] | 1.76778 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06840007 | Eh |
| Final Single Point Energy | -1510.10072767 | |
| CPCM Dielectric | -0.02326789 | Eh |
| Nuclear Repulsion | 2904.89168572 | Eh |
| Dispersion correction | -0.032327600 | Eh |
Report data
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