GENERAL INFO
| Title: | Silafluofen_CONF637_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415441 |
| 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 | 1.893665 |
| Si1 | C7 | 1.884689 |
| Si1 | C9 | 1.882025 |
| Si1 | C8 | 1.882303 |
| F2 | C21 | 1.342300 |
| O3 | C16 | 1.346329 |
| O3 | C22 | 1.421150 |
| O4 | C19 | 1.358390 |
| O4 | C24 | 1.374673 |
| C5 | H31 | 1.096470 |
| C5 | C6 | 1.527207 |
| C5 | H30 | 1.095350 |
| C6 | H33 | 1.094187 |
| C6 | H32 | 1.094064 |
| C6 | C10 | 1.530634 |
| C7 | C11 | 1.400750 |
| C7 | C12 | 1.393972 |
| C8 | H36 | 1.092276 |
| C8 | H34 | 1.092636 |
| C8 | H35 | 1.091820 |
| C9 | H39 | 1.091933 |
| C9 | H37 | 1.092417 |
| C9 | H38 | 1.092169 |
| C10 | C13 | 1.504360 |
| C10 | H41 | 1.094208 |
| C10 | H40 | 1.092637 |
| C11 | H42 | 1.084391 |
| C11 | C14 | 1.382930 |
| C12 | C15 | 1.390618 |
| C12 | H43 | 1.084652 |
| C13 | C17 | 1.396510 |
| C13 | C18 | 1.387885 |
| C14 | C16 | 1.396343 |
| C14 | H44 | 1.083587 |
| C15 | H45 | 1.081826 |
| C15 | C16 | 1.392633 |
| C17 | C19 | 1.384417 |
| C17 | H46 | 1.083417 |
| C18 | H47 | 1.082788 |
| C18 | C20 | 1.391358 |
| C19 | C21 | 1.392461 |
| C20 | H48 | 1.082698 |
| C20 | C21 | 1.374416 |
| C22 | H49 | 1.095337 |
| C22 | H50 | 1.095258 |
| C22 | C23 | 1.508289 |
| C23 | H51 | 1.090582 |
| C23 | H53 | 1.090163 |
| C23 | H52 | 1.091003 |
| C24 | C25 | 1.388233 |
| C24 | C26 | 1.385196 |
| C25 | C27 | 1.387043 |
| C25 | H54 | 1.083119 |
| C26 | H55 | 1.082830 |
| C26 | C28 | 1.388734 |
| C27 | H56 | 1.082375 |
| C27 | C29 | 1.389260 |
| C28 | H57 | 1.081848 |
| C28 | C29 | 1.387656 |
| C29 | H58 | 1.082452 |
Solvation input
| CPCM Dielectric | -0.02437493Eh |
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 | -1510.07098561 | Eh |
| Nuclear Repulsion | 2875.82275692 | Eh |
| Electronic Energy | -4385.89374253 | Eh |
| One Electron Energy | -7782.02434095 | Eh |
| Two Electron Energy | 3396.13059843 | Eh |
| Potential Energy | -3013.97340460 | Eh |
| Kinetic Energy | 1503.90241899 | Eh |
| Virial Ratio | 2.00410171 | |
| Dispersion correction | -0.030450623 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.07386 | 15.51071 | -0.56315 |
| y | 34.10300 | -32.25565 | 1.84735 |
| z | -0.98738 | -0.02614 | -1.01352 |
| μ [Debye] | 5.54384 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07098561 | Eh |
| Final Single Point Energy | -1510.10143623 | |
| CPCM Dielectric | -0.02437493 | Eh |
| Nuclear Repulsion | 2875.82275692 | Eh |
| Dispersion correction | -0.030450623 | Eh |
Report data
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