GENERAL INFO
| Title: | Silafluofen_CONF147_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408777 |
| 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 | 1.882978 |
| Si1 | C8 | 1.882843 |
| Si1 | C9 | 1.880909 |
| Si1 | C5 | 1.889412 |
| F2 | C21 | 1.341151 |
| O3 | C16 | 1.348004 |
| O3 | C22 | 1.422460 |
| O4 | C19 | 1.362937 |
| O4 | C24 | 1.368311 |
| C5 | H31 | 1.094470 |
| C5 | H30 | 1.096303 |
| C5 | C6 | 1.532125 |
| C6 | C10 | 1.534516 |
| C6 | H33 | 1.092741 |
| C6 | H32 | 1.095413 |
| C7 | C11 | 1.401188 |
| C7 | C12 | 1.392793 |
| C8 | H34 | 1.092387 |
| C8 | H35 | 1.092014 |
| C8 | H36 | 1.092596 |
| C9 | H38 | 1.092033 |
| C9 | H39 | 1.091895 |
| C9 | H37 | 1.092613 |
| C10 | C13 | 1.503681 |
| C10 | H41 | 1.093465 |
| C10 | H40 | 1.092764 |
| C11 | H42 | 1.085428 |
| C11 | C14 | 1.381573 |
| C12 | C15 | 1.391603 |
| C12 | H43 | 1.084256 |
| C13 | C18 | 1.390167 |
| C13 | C17 | 1.394737 |
| C14 | C16 | 1.397199 |
| C14 | H44 | 1.083584 |
| C15 | H45 | 1.081765 |
| C15 | C16 | 1.392197 |
| C17 | H46 | 1.084336 |
| C17 | C19 | 1.383166 |
| C18 | C20 | 1.389633 |
| C18 | H47 | 1.082825 |
| C19 | C21 | 1.390152 |
| C20 | C21 | 1.375954 |
| C20 | H48 | 1.082689 |
| C22 | H49 | 1.094125 |
| C22 | H50 | 1.090262 |
| C22 | C23 | 1.513448 |
| C23 | H53 | 1.090313 |
| C23 | H51 | 1.090599 |
| C23 | H52 | 1.090877 |
| C24 | C26 | 1.388511 |
| C24 | C25 | 1.388769 |
| C25 | C27 | 1.385908 |
| C25 | H54 | 1.082822 |
| C26 | C28 | 1.388562 |
| C26 | H55 | 1.083206 |
| C27 | H56 | 1.082461 |
| C27 | C29 | 1.388924 |
| C28 | H57 | 1.082468 |
| C28 | C29 | 1.387569 |
| C29 | H58 | 1.081973 |
Solvation input
| CPCM Dielectric | -0.02425420Eh |
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 | -1510.06834661 | Eh |
| Nuclear Repulsion | 2966.54628428 | Eh |
| Electronic Energy | -4476.61463089 | Eh |
| One Electron Energy | -7964.59102123 | Eh |
| Two Electron Energy | 3487.97639033 | Eh |
| Potential Energy | -3013.97393886 | Eh |
| Kinetic Energy | 1503.90559225 | Eh |
| Virial Ratio | 2.00409783 | |
| Dispersion correction | -0.033092688 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.87602 | 21.19441 | -0.68160 |
| y | 19.14066 | -18.76671 | 0.37395 |
| z | -0.25831 | -0.62854 | -0.88685 |
| μ [Debye] | 2.99773 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06834661 | Eh |
| Final Single Point Energy | -1510.1014393 | |
| CPCM Dielectric | -0.0242542 | Eh |
| Nuclear Repulsion | 2966.54628428 | Eh |
| Dispersion correction | -0.033092688 | Eh |
Report data
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