GENERAL INFO
| Title: | Silafluofen_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463735 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C25H29FO2Si |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C8 | 1.883075 |
| Si1 | C7 | 1.880996 |
| Si1 | C9 | 1.882366 |
| Si1 | C5 | 1.894502 |
| F2 | C21 | 1.340401 |
| O3 | C16 | 1.345401 |
| O3 | C22 | 1.421399 |
| O4 | C19 | 1.361783 |
| O4 | C24 | 1.368484 |
| C5 | C6 | 1.534122 |
| C5 | H30 | 1.095582 |
| C5 | H31 | 1.095317 |
| C6 | H33 | 1.095927 |
| C6 | H32 | 1.094176 |
| C6 | C10 | 1.531470 |
| C7 | C11 | 1.400870 |
| C7 | C12 | 1.393444 |
| C8 | H34 | 1.092038 |
| C8 | H35 | 1.092595 |
| C8 | H36 | 1.092241 |
| C9 | H39 | 1.091930 |
| C9 | H37 | 1.092162 |
| C9 | H38 | 1.092640 |
| C10 | C13 | 1.500879 |
| C10 | H41 | 1.091782 |
| C10 | H40 | 1.093261 |
| C11 | C14 | 1.381397 |
| C11 | H42 | 1.084822 |
| C12 | H43 | 1.084395 |
| C12 | C15 | 1.391597 |
| C13 | C18 | 1.391864 |
| C13 | C17 | 1.391747 |
| C14 | H44 | 1.083583 |
| C14 | C16 | 1.397420 |
| C15 | C16 | 1.392551 |
| C15 | H45 | 1.082701 |
| C17 | C19 | 1.386946 |
| C17 | H46 | 1.084653 |
| C18 | C20 | 1.386907 |
| C18 | H47 | 1.082985 |
| C19 | C21 | 1.387978 |
| C20 | C21 | 1.378103 |
| C20 | H48 | 1.082610 |
| C22 | C23 | 1.508133 |
| C22 | H49 | 1.094570 |
| C22 | H50 | 1.095492 |
| C23 | H51 | 1.090476 |
| C23 | H53 | 1.090250 |
| C23 | H52 | 1.090593 |
| C24 | C26 | 1.388195 |
| C24 | C25 | 1.389701 |
| C25 | C27 | 1.387703 |
| C25 | H54 | 1.082607 |
| C26 | C28 | 1.387704 |
| C26 | H55 | 1.082965 |
| C27 | C29 | 1.388647 |
| C27 | H56 | 1.082498 |
| C28 | C29 | 1.387883 |
| C28 | H57 | 1.082566 |
| C29 | H58 | 1.082030 |
Solvation input
| CPCM Dielectric | -0.02163713Eh |
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 | -1510.06976751 | Eh |
| Nuclear Repulsion | 2961.37009728 | Eh |
| Electronic Energy | -4471.43986478 | Eh |
| One Electron Energy | -7952.43795983 | Eh |
| Two Electron Energy | 3480.99809505 | Eh |
| Potential Energy | -3013.98186228 | Eh |
| Kinetic Energy | 1503.91209477 | Eh |
| Virial Ratio | 2.00409444 | |
| Dispersion correction | -0.034007870 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.00899 | 16.47368 | -0.53531 |
| y | 26.58704 | -25.75798 | 0.82905 |
| z | -0.29071 | 0.72929 | 0.43857 |
| μ [Debye] | 2.74494 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06976751 | Eh |
| Final Single Point Energy | -1510.10377538 | |
| CPCM Dielectric | -0.02163713 | Eh |
| Nuclear Repulsion | 2961.37009728 | Eh |
| Dispersion correction | -0.034007870 | Eh |
Report data
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