GENERAL INFO
| Title: | Silafluofen_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404457 |
| 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 | 1.884058 |
| Si1 | C9 | 1.883243 |
| Si1 | C8 | 1.884186 |
| Si1 | C5 | 1.901851 |
| F2 | C21 | 1.339487 |
| O3 | C16 | 1.345300 |
| O3 | C22 | 1.422113 |
| O4 | C24 | 1.365711 |
| O4 | C19 | 1.363048 |
| C5 | H30 | 1.095074 |
| C5 | C6 | 1.526703 |
| C5 | H31 | 1.096248 |
| C6 | C10 | 1.528915 |
| C6 | H33 | 1.093471 |
| C6 | H32 | 1.094745 |
| C7 | C11 | 1.394994 |
| C7 | C12 | 1.399400 |
| C8 | H34 | 1.092481 |
| C8 | H35 | 1.092005 |
| C8 | H36 | 1.092894 |
| C9 | H38 | 1.091786 |
| C9 | H37 | 1.092156 |
| C9 | H39 | 1.092773 |
| C10 | H40 | 1.092885 |
| C10 | H41 | 1.093815 |
| C10 | C13 | 1.501457 |
| C11 | H42 | 1.085278 |
| C11 | C14 | 1.389965 |
| C12 | H43 | 1.084180 |
| C12 | C15 | 1.383822 |
| C13 | C18 | 1.390692 |
| C13 | C17 | 1.393262 |
| C14 | H44 | 1.081755 |
| C14 | C16 | 1.394245 |
| C15 | H45 | 1.083563 |
| C15 | C16 | 1.395845 |
| C17 | H46 | 1.085670 |
| C17 | C19 | 1.384212 |
| C18 | C20 | 1.388396 |
| C18 | H47 | 1.082906 |
| C19 | C21 | 1.387822 |
| C20 | H48 | 1.082571 |
| C20 | C21 | 1.377731 |
| C22 | H49 | 1.095362 |
| C22 | C23 | 1.508440 |
| C22 | H50 | 1.094904 |
| C23 | H52 | 1.090597 |
| C23 | H53 | 1.090242 |
| C23 | H51 | 1.089754 |
| C24 | C26 | 1.390859 |
| C24 | C25 | 1.388845 |
| C25 | C27 | 1.389727 |
| C25 | H54 | 1.081839 |
| C26 | H55 | 1.083005 |
| C26 | C28 | 1.384832 |
| C27 | H56 | 1.082518 |
| C27 | C29 | 1.386111 |
| C28 | H57 | 1.082335 |
| C28 | C29 | 1.389280 |
| C29 | H58 | 1.081949 |
Solvation input
| CPCM Dielectric | -0.02406695Eh |
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 | -1510.06889045 | Eh |
| Nuclear Repulsion | 2966.19149683 | Eh |
| Electronic Energy | -4476.26038728 | Eh |
| One Electron Energy | -7962.94256702 | Eh |
| Two Electron Energy | 3486.68217974 | Eh |
| Potential Energy | -3013.98621740 | Eh |
| Kinetic Energy | 1503.91732695 | Eh |
| Virial Ratio | 2.00409036 | |
| Dispersion correction | -0.034097141 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.47051 | 17.63093 | -0.83957 |
| y | 27.06930 | -26.28496 | 0.78434 |
| z | 7.36167 | -6.91477 | 0.44690 |
| μ [Debye] | 3.13352 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06889045 | Eh |
| Final Single Point Energy | -1510.10298759 | |
| CPCM Dielectric | -0.02406695 | Eh |
| Nuclear Repulsion | 2966.19149683 | Eh |
| Dispersion correction | -0.034097141 | Eh |
Report data
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