GENERAL INFO
| Title: | Silafluofen_CONF635_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407376 |
| 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 | 1.893260 |
| Si1 | C7 | 1.884687 |
| Si1 | C9 | 1.881984 |
| Si1 | C8 | 1.882310 |
| F2 | C21 | 1.342313 |
| O3 | C16 | 1.346406 |
| O3 | C22 | 1.421357 |
| O4 | C19 | 1.357971 |
| O4 | C24 | 1.375105 |
| C5 | H31 | 1.096480 |
| C5 | C6 | 1.527027 |
| C5 | H30 | 1.095442 |
| C6 | H33 | 1.094358 |
| C6 | H32 | 1.094101 |
| C6 | C10 | 1.530593 |
| C7 | C11 | 1.400696 |
| C7 | C12 | 1.394028 |
| C8 | H36 | 1.092269 |
| C8 | H34 | 1.092657 |
| C8 | H35 | 1.091816 |
| C9 | H39 | 1.091946 |
| C9 | H37 | 1.092471 |
| C9 | H38 | 1.092169 |
| C10 | H41 | 1.094187 |
| C10 | C13 | 1.504069 |
| C10 | H40 | 1.092631 |
| C11 | H42 | 1.084373 |
| C11 | C14 | 1.383012 |
| C12 | C15 | 1.390577 |
| C12 | H43 | 1.084671 |
| C13 | C18 | 1.387580 |
| C13 | C17 | 1.396890 |
| C14 | C16 | 1.396292 |
| C14 | H44 | 1.083607 |
| C15 | H45 | 1.081836 |
| C15 | C16 | 1.392749 |
| C17 | C19 | 1.384094 |
| C17 | H46 | 1.083456 |
| C18 | C20 | 1.391661 |
| C18 | H47 | 1.082824 |
| C19 | C21 | 1.392828 |
| C20 | H48 | 1.082684 |
| C20 | C21 | 1.374098 |
| C22 | H49 | 1.095362 |
| C22 | H50 | 1.095242 |
| C22 | C23 | 1.508249 |
| C23 | H53 | 1.090612 |
| C23 | H52 | 1.090271 |
| C23 | H51 | 1.091056 |
| C24 | C25 | 1.387833 |
| C24 | C26 | 1.385247 |
| C25 | C27 | 1.387315 |
| C25 | H54 | 1.083169 |
| C26 | H55 | 1.082898 |
| C26 | C28 | 1.388725 |
| C27 | H56 | 1.082435 |
| C27 | C29 | 1.389113 |
| C28 | H57 | 1.081876 |
| C28 | C29 | 1.387925 |
| C29 | H58 | 1.082516 |
Solvation input
| CPCM Dielectric | -0.02438250Eh |
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 | -1510.07118185 | Eh |
| Nuclear Repulsion | 2873.74426965 | Eh |
| Electronic Energy | -4383.81545150 | Eh |
| One Electron Energy | -7777.85545633 | Eh |
| Two Electron Energy | 3394.04000483 | Eh |
| Potential Energy | -3013.97236212 | Eh |
| Kinetic Energy | 1503.90118027 | Eh |
| Virial Ratio | 2.00410266 | |
| Dispersion correction | -0.030400777 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.02560 | 15.47314 | -0.55246 |
| y | 34.20349 | -32.33979 | 1.86371 |
| z | -0.80306 | -0.18781 | -0.99087 |
| μ [Debye] | 5.54581 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07118185 | Eh |
| Final Single Point Energy | -1510.10158263 | |
| CPCM Dielectric | -0.0243825 | Eh |
| Nuclear Repulsion | 2873.74426965 | Eh |
| Dispersion correction | -0.030400777 | Eh |
Report data
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