GENERAL INFO
| Title: | Silafluofen_CONF186_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415582 |
| 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 | 1.890274 |
| Si1 | C7 | 1.886407 |
| Si1 | C9 | 1.882762 |
| Si1 | C8 | 1.883162 |
| F2 | C21 | 1.340563 |
| O3 | C16 | 1.345612 |
| O3 | C22 | 1.421509 |
| O4 | C24 | 1.368507 |
| O4 | C19 | 1.362909 |
| C5 | H31 | 1.094827 |
| C5 | H30 | 1.096510 |
| C5 | C6 | 1.528958 |
| C6 | H32 | 1.094425 |
| C6 | H33 | 1.093724 |
| C6 | C10 | 1.532355 |
| C7 | C12 | 1.394606 |
| C7 | C11 | 1.399692 |
| C8 | H34 | 1.092226 |
| C8 | H35 | 1.092286 |
| C8 | H36 | 1.092624 |
| C9 | H37 | 1.092112 |
| C9 | H39 | 1.092591 |
| C9 | H38 | 1.091847 |
| C10 | C13 | 1.502771 |
| C10 | H40 | 1.094229 |
| C10 | H41 | 1.092535 |
| C11 | H42 | 1.084497 |
| C11 | C14 | 1.383495 |
| C12 | H43 | 1.084872 |
| C12 | C15 | 1.390088 |
| C13 | C17 | 1.392792 |
| C13 | C18 | 1.390648 |
| C14 | H44 | 1.083657 |
| C14 | C16 | 1.396252 |
| C15 | H45 | 1.081648 |
| C15 | C16 | 1.392675 |
| C17 | H46 | 1.084825 |
| C17 | C19 | 1.384019 |
| C18 | C20 | 1.389369 |
| C18 | H47 | 1.082922 |
| C19 | C21 | 1.388012 |
| C20 | H48 | 1.082625 |
| C20 | C21 | 1.378129 |
| C22 | H50 | 1.095432 |
| C22 | H49 | 1.095211 |
| C22 | C23 | 1.508273 |
| C23 | H53 | 1.090584 |
| C23 | H51 | 1.090040 |
| C23 | H52 | 1.090860 |
| C24 | C26 | 1.389107 |
| C24 | C25 | 1.389911 |
| C25 | C27 | 1.388216 |
| C25 | H54 | 1.082327 |
| C26 | C28 | 1.386756 |
| C26 | H55 | 1.083015 |
| C27 | C29 | 1.387454 |
| C27 | H56 | 1.082439 |
| C28 | H57 | 1.082614 |
| C28 | C29 | 1.388698 |
| C29 | H58 | 1.081693 |
Solvation input
| CPCM Dielectric | -0.02395199Eh |
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 | -1510.07115203 | Eh |
| Nuclear Repulsion | 2920.30387075 | Eh |
| Electronic Energy | -4430.37502277 | Eh |
| One Electron Energy | -7870.73215176 | Eh |
| Two Electron Energy | 3440.35712898 | Eh |
| Potential Energy | -3013.97590160 | Eh |
| Kinetic Energy | 1503.90474958 | Eh |
| Virial Ratio | 2.00410026 | |
| Dispersion correction | -0.032595734 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.73702 | 15.88907 | -0.84795 |
| y | 27.93883 | -27.40130 | 0.53753 |
| z | 9.96851 | -9.09131 | 0.87720 |
| μ [Debye] | 3.38875 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07115203 | Eh |
| Final Single Point Energy | -1510.10374776 | |
| CPCM Dielectric | -0.02395199 | Eh |
| Nuclear Repulsion | 2920.30387075 | Eh |
| Dispersion correction | -0.032595734 | Eh |
Report data
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