GENERAL INFO
| Title: | Silafluofen_CONF88_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404311 |
| 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 | 1.883695 |
| Si1 | C8 | 1.881929 |
| Si1 | C9 | 1.880894 |
| Si1 | C5 | 1.889187 |
| F2 | C21 | 1.341027 |
| O3 | C22 | 1.424976 |
| O3 | C16 | 1.351138 |
| O4 | C24 | 1.371355 |
| O4 | C19 | 1.368529 |
| C5 | C6 | 1.527491 |
| C5 | H30 | 1.096446 |
| C5 | H31 | 1.095017 |
| C6 | C10 | 1.529824 |
| C6 | H33 | 1.093018 |
| C6 | H32 | 1.094567 |
| C7 | C12 | 1.395048 |
| C7 | C11 | 1.398807 |
| C8 | H36 | 1.091920 |
| C8 | H34 | 1.091734 |
| C8 | H35 | 1.092035 |
| C9 | H38 | 1.091593 |
| C9 | H39 | 1.092112 |
| C9 | H37 | 1.091752 |
| C10 | C13 | 1.505149 |
| C10 | H41 | 1.093732 |
| C10 | H40 | 1.092486 |
| C11 | H42 | 1.084100 |
| C11 | C14 | 1.385331 |
| C12 | H43 | 1.085381 |
| C12 | C15 | 1.387959 |
| C13 | C17 | 1.395557 |
| C13 | C18 | 1.390563 |
| C14 | H44 | 1.083354 |
| C14 | C16 | 1.394880 |
| C15 | C16 | 1.392479 |
| C15 | H45 | 1.080286 |
| C17 | C19 | 1.383729 |
| C17 | H46 | 1.084052 |
| C18 | H47 | 1.082578 |
| C18 | C20 | 1.389846 |
| C19 | C21 | 1.389368 |
| C20 | H48 | 1.082269 |
| C20 | C21 | 1.375893 |
| C22 | H50 | 1.094657 |
| C22 | C23 | 1.507684 |
| C22 | H49 | 1.094866 |
| C23 | H53 | 1.090142 |
| C23 | H52 | 1.090241 |
| C23 | H51 | 1.090075 |
| C24 | C25 | 1.390196 |
| C24 | C26 | 1.388048 |
| C25 | C27 | 1.385904 |
| C25 | H54 | 1.082706 |
| C26 | C28 | 1.389627 |
| C26 | H55 | 1.082947 |
| C27 | C29 | 1.389512 |
| C27 | H56 | 1.082128 |
| C28 | C29 | 1.386939 |
| C28 | H57 | 1.082079 |
| C29 | H58 | 1.081574 |
Solvation input
| CPCM Dielectric | -0.02540513Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05483127 | Eh |
| Nuclear Repulsion | 2959.81851779 | Eh |
| Electronic Energy | -4469.87334906 | Eh |
| One Electron Energy | -7949.78945913 | Eh |
| Two Electron Energy | 3479.91611008 | Eh |
| Potential Energy | -3013.96817892 | Eh |
| Kinetic Energy | 1503.91334766 | Eh |
| Virial Ratio | 2.00408367 | |
| Dispersion correction | -0.033845061 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.07548 | 16.50830 | -0.56718 |
| y | 19.39629 | -19.76548 | -0.36919 |
| z | 5.39334 | -5.05414 | 0.33920 |
| μ [Debye] | 1.92415 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05483127 | Eh |
| Final Single Point Energy | -1510.08867633 | |
| CPCM Dielectric | -0.02540513 | Eh |
| Nuclear Repulsion | 2959.81851779 | Eh |
| Dispersion correction | -0.033845061 | Eh |
Report data
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