GENERAL INFO
| Title: | Silafluofen_CONF127_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444748 |
| 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 | 1.883691 |
| Si1 | C8 | 1.883085 |
| Si1 | C9 | 1.881223 |
| Si1 | C5 | 1.887868 |
| F2 | C21 | 1.341670 |
| O3 | C16 | 1.346617 |
| O3 | C22 | 1.421010 |
| O4 | C19 | 1.359165 |
| O4 | C24 | 1.369036 |
| C5 | H31 | 1.094929 |
| C5 | H30 | 1.096540 |
| C5 | C6 | 1.529232 |
| C6 | H33 | 1.093093 |
| C6 | C10 | 1.532745 |
| C6 | H32 | 1.095117 |
| C7 | C11 | 1.401664 |
| C7 | C12 | 1.392473 |
| C8 | H35 | 1.092390 |
| C8 | H36 | 1.091988 |
| C8 | H34 | 1.092712 |
| C9 | H39 | 1.091880 |
| C9 | H38 | 1.092093 |
| C9 | H37 | 1.092593 |
| C10 | H41 | 1.093655 |
| C10 | C13 | 1.504851 |
| C10 | H40 | 1.092857 |
| C11 | H42 | 1.085129 |
| C11 | C14 | 1.381826 |
| C12 | H43 | 1.084253 |
| C12 | C15 | 1.391765 |
| C13 | C17 | 1.394891 |
| C13 | C18 | 1.390139 |
| C14 | C16 | 1.397269 |
| C14 | H44 | 1.083562 |
| C15 | H45 | 1.081854 |
| C15 | C16 | 1.391661 |
| C17 | H46 | 1.083854 |
| C17 | C19 | 1.385875 |
| C18 | C20 | 1.389909 |
| C18 | H47 | 1.082765 |
| C19 | C21 | 1.390339 |
| C20 | H48 | 1.082612 |
| C20 | C21 | 1.375646 |
| C22 | H50 | 1.095351 |
| C22 | H49 | 1.095272 |
| C22 | C23 | 1.508534 |
| C23 | H51 | 1.090130 |
| C23 | H52 | 1.090567 |
| C23 | H53 | 1.090960 |
| C24 | C26 | 1.387137 |
| C24 | C25 | 1.389189 |
| C25 | C27 | 1.387549 |
| C25 | H54 | 1.082781 |
| C26 | H55 | 1.081770 |
| C26 | C28 | 1.387231 |
| C27 | C29 | 1.388716 |
| C27 | H56 | 1.082381 |
| C28 | C29 | 1.387932 |
| C28 | H57 | 1.082793 |
| C29 | H58 | 1.082027 |
Solvation input
| CPCM Dielectric | -0.02317689Eh |
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 | -1510.07105034 | Eh |
| Nuclear Repulsion | 2965.24846351 | Eh |
| Electronic Energy | -4475.31951385 | Eh |
| One Electron Energy | -7961.29532717 | Eh |
| Two Electron Energy | 3485.97581332 | Eh |
| Potential Energy | -3013.97772691 | Eh |
| Kinetic Energy | 1503.90667656 | Eh |
| Virial Ratio | 2.00409891 | |
| Dispersion correction | -0.033214299 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.79738 | 15.25257 | -0.54481 |
| y | 24.54062 | -23.36658 | 1.17404 |
| z | -5.28231 | 3.89161 | -1.39069 |
| μ [Debye] | 4.82889 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07105034 | Eh |
| Final Single Point Energy | -1510.10426464 | |
| CPCM Dielectric | -0.02317689 | Eh |
| Nuclear Repulsion | 2965.24846351 | Eh |
| Dispersion correction | -0.033214299 | Eh |
Report data
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