GENERAL INFO
| Title: | Silafluofen_CONF248_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415555 |
| 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 | C7 | 1.882886 |
| Si1 | C9 | 1.881219 |
| Si1 | C8 | 1.882556 |
| Si1 | C5 | 1.889462 |
| F2 | C21 | 1.340412 |
| O3 | C16 | 1.346537 |
| O3 | C22 | 1.421928 |
| O4 | C19 | 1.361366 |
| O4 | C24 | 1.367659 |
| C5 | H31 | 1.095516 |
| C5 | H30 | 1.096151 |
| C5 | C6 | 1.527768 |
| C6 | H32 | 1.094234 |
| C6 | H33 | 1.093441 |
| C6 | C10 | 1.530113 |
| C7 | C12 | 1.401298 |
| C7 | C11 | 1.392543 |
| C8 | H36 | 1.092427 |
| C8 | H34 | 1.091944 |
| C8 | H35 | 1.092551 |
| C9 | H39 | 1.091965 |
| C9 | H38 | 1.091998 |
| C9 | H37 | 1.092630 |
| C10 | H41 | 1.094758 |
| C10 | C13 | 1.506228 |
| C10 | H40 | 1.092817 |
| C11 | H42 | 1.084165 |
| C11 | C14 | 1.391598 |
| C12 | H43 | 1.085233 |
| C12 | C15 | 1.381894 |
| C13 | C18 | 1.390731 |
| C13 | C17 | 1.394408 |
| C14 | H44 | 1.081762 |
| C14 | C16 | 1.391858 |
| C15 | C16 | 1.397527 |
| C15 | H45 | 1.082881 |
| C17 | H46 | 1.083810 |
| C17 | C19 | 1.386207 |
| C18 | C20 | 1.388088 |
| C18 | H47 | 1.082833 |
| C19 | C21 | 1.389119 |
| C20 | H48 | 1.082617 |
| C20 | C21 | 1.376411 |
| C22 | C23 | 1.508272 |
| C22 | H50 | 1.095189 |
| C22 | H49 | 1.095289 |
| C23 | H52 | 1.090532 |
| C23 | H51 | 1.090210 |
| C23 | H53 | 1.090609 |
| C24 | C26 | 1.389314 |
| C24 | C25 | 1.389313 |
| C25 | C27 | 1.386022 |
| C25 | H54 | 1.082677 |
| C26 | C28 | 1.388615 |
| C26 | H55 | 1.082143 |
| C27 | H56 | 1.082306 |
| C27 | C29 | 1.388478 |
| C28 | C29 | 1.387545 |
| C28 | H57 | 1.082439 |
| C29 | H58 | 1.082110 |
Solvation input
| CPCM Dielectric | -0.02409410Eh |
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 | -1510.07011314 | Eh |
| Nuclear Repulsion | 2944.08065882 | Eh |
| Electronic Energy | -4454.15077196 | Eh |
| One Electron Energy | -7918.93011143 | Eh |
| Two Electron Energy | 3464.77933947 | Eh |
| Potential Energy | -3013.98135025 | Eh |
| Kinetic Energy | 1503.91123711 | Eh |
| Virial Ratio | 2.00409524 | |
| Dispersion correction | -0.032462851 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.86101 | 14.23154 | -0.62946 |
| y | 28.41058 | -27.09152 | 1.31906 |
| z | -6.52009 | 5.06777 | -1.45232 |
| μ [Debye] | 5.23720 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07011314 | Eh |
| Final Single Point Energy | -1510.10257599 | |
| CPCM Dielectric | -0.0240941 | Eh |
| Nuclear Repulsion | 2944.08065882 | Eh |
| Dispersion correction | -0.032462851 | Eh |
Report data
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