GENERAL INFO
| Title: | Silafluofen_CONF302_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408715 |
| 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 | 1.882835 |
| Si1 | C9 | 1.881785 |
| Si1 | C8 | 1.881390 |
| Si1 | C5 | 1.888330 |
| F2 | C21 | 1.340309 |
| O3 | C22 | 1.422100 |
| O3 | C16 | 1.347239 |
| O4 | C24 | 1.367432 |
| O4 | C19 | 1.364955 |
| C5 | H30 | 1.094181 |
| C5 | H31 | 1.096294 |
| C5 | C6 | 1.533649 |
| C6 | H33 | 1.095645 |
| C6 | H32 | 1.092519 |
| C6 | C10 | 1.531765 |
| C7 | C11 | 1.393129 |
| C7 | C12 | 1.400421 |
| C8 | H35 | 1.091942 |
| C8 | H36 | 1.092077 |
| C8 | H34 | 1.092533 |
| C9 | H39 | 1.092246 |
| C9 | H38 | 1.092034 |
| C9 | H37 | 1.092537 |
| C10 | C13 | 1.504345 |
| C10 | H41 | 1.092741 |
| C10 | H40 | 1.093490 |
| C11 | C14 | 1.391405 |
| C11 | H42 | 1.084397 |
| C12 | H43 | 1.085214 |
| C12 | C15 | 1.381938 |
| C13 | C18 | 1.393941 |
| C13 | C17 | 1.391404 |
| C14 | H44 | 1.081784 |
| C14 | C16 | 1.392392 |
| C15 | H45 | 1.083870 |
| C15 | C16 | 1.397355 |
| C17 | H46 | 1.083899 |
| C17 | C19 | 1.386461 |
| C18 | H47 | 1.083179 |
| C18 | C20 | 1.386508 |
| C19 | C21 | 1.386434 |
| C20 | H48 | 1.082682 |
| C20 | C21 | 1.378926 |
| C22 | H49 | 1.090301 |
| C22 | C23 | 1.513423 |
| C22 | H50 | 1.094340 |
| C23 | H53 | 1.090180 |
| C23 | H51 | 1.090933 |
| C23 | H52 | 1.090554 |
| C24 | C25 | 1.389488 |
| C24 | C26 | 1.388336 |
| C25 | H54 | 1.083027 |
| C25 | C27 | 1.385816 |
| C26 | H55 | 1.082954 |
| C26 | C28 | 1.389053 |
| C27 | C29 | 1.389201 |
| C27 | H56 | 1.082450 |
| C28 | C29 | 1.387102 |
| C28 | H57 | 1.082696 |
| C29 | H58 | 1.081950 |
Solvation input
| CPCM Dielectric | -0.02499619Eh |
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 | -1510.06791040 | Eh |
| Nuclear Repulsion | 2978.95386022 | Eh |
| Electronic Energy | -4489.02177062 | Eh |
| One Electron Energy | -7988.67133091 | Eh |
| Two Electron Energy | 3499.64956029 | Eh |
| Potential Energy | -3013.97854016 | Eh |
| Kinetic Energy | 1503.91062976 | Eh |
| Virial Ratio | 2.00409418 | |
| Dispersion correction | -0.033960276 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.06730 | 22.86651 | -1.20079 |
| y | 17.28644 | -16.96790 | 0.31853 |
| z | 11.62216 | -10.44294 | 1.17923 |
| μ [Debye] | 4.35378 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.0679104 | Eh |
| Final Single Point Energy | -1510.10187067 | |
| CPCM Dielectric | -0.02499619 | Eh |
| Nuclear Repulsion | 2978.95386022 | Eh |
| Dispersion correction | -0.033960276 | Eh |
Report data
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