GENERAL INFO
| Title: | Silafluofen_CONF123_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404644 |
| 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 | C8 | 1.881152 |
| Si1 | C7 | 1.882851 |
| Si1 | C9 | 1.882847 |
| Si1 | C5 | 1.889898 |
| F2 | C21 | 1.340212 |
| O3 | C22 | 1.422334 |
| O3 | C16 | 1.347361 |
| O4 | C24 | 1.366045 |
| O4 | C19 | 1.361938 |
| C5 | C6 | 1.528945 |
| C5 | H30 | 1.095074 |
| C5 | H31 | 1.096422 |
| C6 | H33 | 1.094563 |
| C6 | C10 | 1.532466 |
| C6 | H32 | 1.093221 |
| C7 | C12 | 1.401136 |
| C7 | C11 | 1.392687 |
| C8 | H36 | 1.091814 |
| C8 | H34 | 1.092083 |
| C8 | H35 | 1.092607 |
| C9 | H39 | 1.092383 |
| C9 | H38 | 1.092064 |
| C9 | H37 | 1.092604 |
| C10 | H40 | 1.093994 |
| C10 | H41 | 1.092761 |
| C10 | C13 | 1.504990 |
| C11 | H42 | 1.084201 |
| C11 | C14 | 1.391122 |
| C12 | H43 | 1.085082 |
| C12 | C15 | 1.382265 |
| C13 | C17 | 1.394320 |
| C13 | C18 | 1.391122 |
| C14 | H44 | 1.081725 |
| C14 | C16 | 1.392300 |
| C15 | C16 | 1.397603 |
| C15 | H45 | 1.083302 |
| C17 | H46 | 1.084341 |
| C17 | C19 | 1.386057 |
| C18 | H47 | 1.082765 |
| C18 | C20 | 1.388382 |
| C19 | C21 | 1.388517 |
| C20 | C21 | 1.376829 |
| C20 | H48 | 1.082569 |
| C22 | H49 | 1.094432 |
| C22 | H50 | 1.090220 |
| C22 | C23 | 1.514295 |
| C23 | H51 | 1.090953 |
| C23 | H53 | 1.090422 |
| C23 | H52 | 1.090048 |
| C24 | C26 | 1.389352 |
| C24 | C25 | 1.389485 |
| C25 | C27 | 1.386031 |
| C25 | H54 | 1.082516 |
| C26 | C28 | 1.388842 |
| C26 | H55 | 1.082306 |
| C27 | H56 | 1.082540 |
| C27 | C29 | 1.388730 |
| C28 | H57 | 1.082523 |
| C28 | C29 | 1.387395 |
| C29 | H58 | 1.081986 |
Solvation input
| CPCM Dielectric | -0.02320695Eh |
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 | -1510.06785485 | Eh |
| Nuclear Repulsion | 2970.05923611 | Eh |
| Electronic Energy | -4480.12709096 | Eh |
| One Electron Energy | -7970.94741780 | Eh |
| Two Electron Energy | 3490.82032685 | Eh |
| Potential Energy | -3013.97396414 | Eh |
| Kinetic Energy | 1503.90610929 | Eh |
| Virial Ratio | 2.00409716 | |
| Dispersion correction | -0.033668670 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.04032 | 12.93077 | -0.10955 |
| y | 13.99314 | -13.96602 | 0.02712 |
| z | 25.98155 | -24.01426 | 1.96730 |
| μ [Debye] | 5.00869 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06785485 | Eh |
| Final Single Point Energy | -1510.10152352 | |
| CPCM Dielectric | -0.02320695 | Eh |
| Nuclear Repulsion | 2970.05923611 | Eh |
| Dispersion correction | -0.033668670 | Eh |
Report data
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