GENERAL INFO
| Title: | Silafluofen_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444598 |
| 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 | 1.881938 |
| Si1 | C8 | 1.885256 |
| Si1 | C9 | 1.882212 |
| Si1 | C5 | 1.897908 |
| F2 | C21 | 1.341028 |
| O3 | C16 | 1.345724 |
| O3 | C22 | 1.422699 |
| O4 | C24 | 1.366349 |
| O4 | C19 | 1.363632 |
| C5 | C6 | 1.528411 |
| C5 | H30 | 1.095991 |
| C5 | H31 | 1.095737 |
| C6 | H32 | 1.093676 |
| C6 | H33 | 1.094452 |
| C6 | C10 | 1.528049 |
| C7 | C11 | 1.394621 |
| C7 | C12 | 1.398292 |
| C8 | H36 | 1.092061 |
| C8 | H34 | 1.092573 |
| C8 | H35 | 1.092478 |
| C9 | H39 | 1.091850 |
| C9 | H38 | 1.092336 |
| C9 | H37 | 1.092423 |
| C10 | C13 | 1.506439 |
| C10 | H41 | 1.092851 |
| C10 | H40 | 1.094518 |
| C11 | H42 | 1.085241 |
| C11 | C14 | 1.388677 |
| C12 | H43 | 1.084348 |
| C12 | C15 | 1.384374 |
| C13 | C17 | 1.391988 |
| C13 | C18 | 1.393540 |
| C14 | C16 | 1.393458 |
| C14 | H44 | 1.081403 |
| C15 | C16 | 1.396103 |
| C15 | H45 | 1.083647 |
| C17 | H46 | 1.083936 |
| C17 | C19 | 1.386106 |
| C18 | C20 | 1.386998 |
| C18 | H47 | 1.082871 |
| C19 | C21 | 1.387269 |
| C20 | C21 | 1.378482 |
| C20 | H48 | 1.082655 |
| C22 | H49 | 1.093402 |
| C22 | H50 | 1.095789 |
| C22 | C23 | 1.507881 |
| C23 | H51 | 1.090697 |
| C23 | H52 | 1.090780 |
| C23 | H53 | 1.090241 |
| C24 | C25 | 1.389585 |
| C24 | C26 | 1.388739 |
| C25 | H54 | 1.083042 |
| C25 | C27 | 1.386058 |
| C26 | C28 | 1.388897 |
| C26 | H55 | 1.083047 |
| C27 | C29 | 1.389090 |
| C27 | H56 | 1.082464 |
| C28 | C29 | 1.387613 |
| C28 | H57 | 1.082599 |
| C29 | H58 | 1.081973 |
Solvation input
| CPCM Dielectric | -0.02196694Eh |
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 | -1510.07017245 | Eh |
| Nuclear Repulsion | 3022.84335795 | Eh |
| Electronic Energy | -4532.91353039 | Eh |
| One Electron Energy | -8076.33938964 | Eh |
| Two Electron Energy | 3543.42585924 | Eh |
| Potential Energy | -3013.98302435 | Eh |
| Kinetic Energy | 1503.91285190 | Eh |
| Virial Ratio | 2.00409420 | |
| Dispersion correction | -0.036320156 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.15513 | 17.61181 | -0.54332 |
| y | 17.66418 | -17.74047 | -0.07629 |
| z | 10.03061 | -9.14268 | 0.88793 |
| μ [Debye] | 2.65302 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07017245 | Eh |
| Final Single Point Energy | -1510.1064926 | |
| CPCM Dielectric | -0.02196694 | Eh |
| Nuclear Repulsion | 3022.84335795 | Eh |
| Dispersion correction | -0.036320156 | Eh |
Report data
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