GENERAL INFO
| Title: | Silafluofen_CONF644_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415440 |
| 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 | 1.883000 |
| Si1 | C9 | 1.884723 |
| Si1 | C8 | 1.883934 |
| Si1 | C5 | 1.887881 |
| F2 | C21 | 1.340344 |
| O3 | C16 | 1.345150 |
| O3 | C22 | 1.421272 |
| O4 | C24 | 1.367222 |
| O4 | C19 | 1.360891 |
| C5 | H30 | 1.095511 |
| C5 | H31 | 1.096051 |
| C5 | C6 | 1.527901 |
| C6 | H33 | 1.094114 |
| C6 | C10 | 1.534156 |
| C6 | H32 | 1.094363 |
| C7 | C11 | 1.392794 |
| C7 | C12 | 1.401316 |
| C8 | H36 | 1.092095 |
| C8 | H34 | 1.092399 |
| C8 | H35 | 1.092543 |
| C9 | H39 | 1.092387 |
| C9 | H38 | 1.092491 |
| C9 | H37 | 1.092348 |
| C10 | H41 | 1.093203 |
| C10 | H40 | 1.092880 |
| C10 | C13 | 1.502363 |
| C11 | C14 | 1.391416 |
| C11 | H42 | 1.084369 |
| C12 | H43 | 1.085090 |
| C12 | C15 | 1.381672 |
| C13 | C17 | 1.391018 |
| C13 | C18 | 1.393388 |
| C14 | C16 | 1.391647 |
| C14 | H44 | 1.082032 |
| C15 | H45 | 1.083597 |
| C15 | C16 | 1.397372 |
| C17 | C19 | 1.387938 |
| C17 | H46 | 1.083683 |
| C18 | H47 | 1.083219 |
| C18 | C20 | 1.386730 |
| C19 | C21 | 1.386169 |
| C20 | H48 | 1.082671 |
| C20 | C21 | 1.379052 |
| C22 | H49 | 1.095312 |
| C22 | H50 | 1.095308 |
| C22 | C23 | 1.508505 |
| C23 | H53 | 1.090544 |
| C23 | H52 | 1.090599 |
| C23 | H51 | 1.090079 |
| C24 | C25 | 1.389430 |
| C24 | C26 | 1.388270 |
| C25 | C27 | 1.387995 |
| C25 | H54 | 1.083052 |
| C26 | C28 | 1.386543 |
| C26 | H55 | 1.082902 |
| C27 | C29 | 1.387845 |
| C27 | H56 | 1.082666 |
| C28 | C29 | 1.388027 |
| C28 | H57 | 1.082339 |
| C29 | H58 | 1.081927 |
Solvation input
| CPCM Dielectric | -0.02479688Eh |
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 | -1510.07053793 | Eh |
| Nuclear Repulsion | 2816.50582591 | Eh |
| Electronic Energy | -4326.57636384 | Eh |
| One Electron Energy | -7662.47535741 | Eh |
| Two Electron Energy | 3335.89899358 | Eh |
| Potential Energy | -3013.98557289 | Eh |
| Kinetic Energy | 1503.91503496 | Eh |
| Virial Ratio | 2.00409299 | |
| Dispersion correction | -0.028983912 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.37078 | 12.18995 | -0.18082 |
| y | 23.26238 | -23.10411 | 0.15827 |
| z | 19.21198 | -18.31534 | 0.89664 |
| μ [Debye] | 2.35950 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07053793 | Eh |
| Final Single Point Energy | -1510.09952184 | |
| CPCM Dielectric | -0.02479688 | Eh |
| Nuclear Repulsion | 2816.50582591 | Eh |
| Dispersion correction | -0.028983912 | Eh |
Report data
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