GENERAL INFO
| Title: | Silafluofen_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444571 |
| 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 | 1.884955 |
| Si1 | C9 | 1.883876 |
| Si1 | C8 | 1.883400 |
| Si1 | C5 | 1.905165 |
| F2 | C21 | 1.339544 |
| O3 | C16 | 1.344637 |
| O3 | C22 | 1.422105 |
| O4 | C24 | 1.366761 |
| O4 | C19 | 1.367156 |
| C5 | H31 | 1.095122 |
| C5 | C6 | 1.527995 |
| C5 | H30 | 1.096259 |
| C6 | H32 | 1.093589 |
| C6 | H33 | 1.094784 |
| C6 | C10 | 1.530357 |
| C7 | C11 | 1.399227 |
| C7 | C12 | 1.395155 |
| C8 | H35 | 1.092259 |
| C8 | H36 | 1.092693 |
| C8 | H34 | 1.091932 |
| C9 | H37 | 1.092473 |
| C9 | H39 | 1.092091 |
| C9 | H38 | 1.092701 |
| C10 | C13 | 1.501634 |
| C10 | H40 | 1.093315 |
| C10 | H41 | 1.092704 |
| C11 | H42 | 1.084056 |
| C11 | C14 | 1.383685 |
| C12 | H43 | 1.085252 |
| C12 | C15 | 1.389999 |
| C13 | C17 | 1.394242 |
| C13 | C18 | 1.390263 |
| C14 | C16 | 1.395793 |
| C14 | H44 | 1.083599 |
| C15 | H45 | 1.081786 |
| C15 | C16 | 1.394065 |
| C17 | H46 | 1.084685 |
| C17 | C19 | 1.381983 |
| C18 | C20 | 1.389662 |
| C18 | H47 | 1.083041 |
| C19 | C21 | 1.387348 |
| C20 | H48 | 1.082444 |
| C20 | C21 | 1.377412 |
| C22 | H50 | 1.094849 |
| C22 | H49 | 1.095440 |
| C22 | C23 | 1.508353 |
| C23 | H51 | 1.090017 |
| C23 | H52 | 1.090608 |
| C23 | H53 | 1.090223 |
| C24 | C25 | 1.390320 |
| C24 | C26 | 1.388881 |
| C25 | H54 | 1.082942 |
| C25 | C27 | 1.385024 |
| C26 | H55 | 1.082331 |
| C26 | C28 | 1.389690 |
| C27 | C29 | 1.389489 |
| C27 | H56 | 1.082395 |
| C28 | C29 | 1.386286 |
| C28 | H57 | 1.082480 |
| C29 | H58 | 1.081845 |
Solvation input
| CPCM Dielectric | -0.02194401Eh |
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 | -1510.06985666 | Eh |
| Nuclear Repulsion | 2988.30881842 | Eh |
| Electronic Energy | -4498.37867508 | Eh |
| One Electron Energy | -8006.95406633 | Eh |
| Two Electron Energy | 3508.57539125 | Eh |
| Potential Energy | -3013.98357896 | Eh |
| Kinetic Energy | 1503.91372230 | Eh |
| Virial Ratio | 2.00409341 | |
| Dispersion correction | -0.035073694 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.31689 | 18.57095 | -0.74594 |
| y | 24.03583 | -23.39969 | 0.63615 |
| z | -2.86624 | 1.77198 | -1.09426 |
| μ [Debye] | 3.73438 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06985666 | Eh |
| Final Single Point Energy | -1510.10493036 | |
| CPCM Dielectric | -0.02194401 | Eh |
| Nuclear Repulsion | 2988.30881842 | Eh |
| Dispersion correction | -0.035073694 | Eh |
Report data
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