GENERAL INFO
| Title: | Silafluofen_CONF239_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415561 |
| 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 | 1.889456 |
| Si1 | C8 | 1.881514 |
| Si1 | C7 | 1.881602 |
| Si1 | C9 | 1.883427 |
| F2 | C21 | 1.340948 |
| O3 | C16 | 1.346147 |
| O3 | C22 | 1.421627 |
| O4 | C24 | 1.368981 |
| O4 | C19 | 1.359966 |
| C5 | H30 | 1.096534 |
| C5 | H31 | 1.095843 |
| C5 | C6 | 1.526190 |
| C6 | C10 | 1.534690 |
| C6 | H32 | 1.094049 |
| C6 | H33 | 1.094836 |
| C7 | C12 | 1.401363 |
| C7 | C11 | 1.392223 |
| C8 | H36 | 1.091797 |
| C8 | H34 | 1.092119 |
| C8 | H35 | 1.092749 |
| C9 | H37 | 1.092438 |
| C9 | H39 | 1.092077 |
| C9 | H38 | 1.092644 |
| C10 | H40 | 1.093113 |
| C10 | H41 | 1.093069 |
| C10 | C13 | 1.501975 |
| C11 | H42 | 1.084233 |
| C11 | C14 | 1.391763 |
| C12 | H43 | 1.085348 |
| C12 | C15 | 1.381447 |
| C13 | C17 | 1.393811 |
| C13 | C18 | 1.391268 |
| C14 | H44 | 1.081852 |
| C14 | C16 | 1.391145 |
| C15 | C16 | 1.397175 |
| C15 | H45 | 1.083655 |
| C17 | H46 | 1.084144 |
| C17 | C19 | 1.386635 |
| C18 | H47 | 1.082697 |
| C18 | C20 | 1.388407 |
| C19 | C21 | 1.389121 |
| C20 | H48 | 1.082634 |
| C20 | C21 | 1.376452 |
| C22 | C23 | 1.508320 |
| C22 | H49 | 1.095262 |
| C22 | H50 | 1.095230 |
| C23 | H52 | 1.090059 |
| C23 | H51 | 1.090534 |
| C23 | H53 | 1.090932 |
| C24 | C25 | 1.387815 |
| C24 | C26 | 1.389336 |
| C25 | C27 | 1.387363 |
| C25 | H54 | 1.083145 |
| C26 | H55 | 1.083360 |
| C26 | C28 | 1.387289 |
| C27 | H56 | 1.082566 |
| C27 | C29 | 1.387773 |
| C28 | H57 | 1.082125 |
| C28 | C29 | 1.388471 |
| C29 | H58 | 1.082204 |
Solvation input
| CPCM Dielectric | -0.02280450Eh |
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 | -1510.07207495 | Eh |
| Nuclear Repulsion | 2885.06914719 | Eh |
| Electronic Energy | -4395.14122214 | Eh |
| One Electron Energy | -7800.26217497 | Eh |
| Two Electron Energy | 3405.12095283 | Eh |
| Potential Energy | -3013.98471832 | Eh |
| Kinetic Energy | 1503.91264337 | Eh |
| Virial Ratio | 2.00409560 | |
| Dispersion correction | -0.030669282 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.80910 | 12.41432 | -0.39477 |
| y | 23.27220 | -22.44152 | 0.83068 |
| z | 23.29746 | -21.38194 | 1.91552 |
| μ [Debye] | 5.40101 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07207495 | Eh |
| Final Single Point Energy | -1510.10274424 | |
| CPCM Dielectric | -0.0228045 | Eh |
| Nuclear Repulsion | 2885.06914719 | Eh |
| Dispersion correction | -0.030669282 | Eh |
Report data
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