GENERAL INFO
| Title: | Silafluofen_CONF668_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407368 |
| 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 | C9 | 1.884461 |
| Si1 | C8 | 1.882004 |
| Si1 | C7 | 1.881735 |
| Si1 | C5 | 1.890631 |
| F2 | C21 | 1.340925 |
| O3 | C22 | 1.421391 |
| O3 | C16 | 1.345694 |
| O4 | C19 | 1.361654 |
| O4 | C24 | 1.369745 |
| C5 | H30 | 1.095949 |
| C5 | C6 | 1.526542 |
| C5 | H31 | 1.096630 |
| C6 | H32 | 1.093633 |
| C6 | C10 | 1.534013 |
| C6 | H33 | 1.094949 |
| C7 | C12 | 1.400311 |
| C7 | C11 | 1.394128 |
| C8 | H34 | 1.092076 |
| C8 | H35 | 1.091963 |
| C8 | H36 | 1.092633 |
| C9 | H39 | 1.092049 |
| C9 | H38 | 1.092761 |
| C9 | H37 | 1.091723 |
| C10 | C13 | 1.502947 |
| C10 | H41 | 1.092722 |
| C10 | H40 | 1.093703 |
| C11 | H42 | 1.084605 |
| C11 | C14 | 1.390467 |
| C12 | C15 | 1.382341 |
| C12 | H43 | 1.084394 |
| C13 | C18 | 1.390627 |
| C13 | C17 | 1.392971 |
| C14 | H44 | 1.081816 |
| C14 | C16 | 1.392946 |
| C15 | C16 | 1.396268 |
| C15 | H45 | 1.083643 |
| C17 | C19 | 1.385591 |
| C17 | H46 | 1.084232 |
| C18 | C20 | 1.389085 |
| C18 | H47 | 1.082801 |
| C19 | C21 | 1.389210 |
| C20 | H48 | 1.082605 |
| C20 | C21 | 1.376828 |
| C22 | C23 | 1.508249 |
| C22 | H50 | 1.095274 |
| C22 | H49 | 1.095293 |
| C23 | H53 | 1.090114 |
| C23 | H52 | 1.090589 |
| C23 | H51 | 1.090568 |
| C24 | C25 | 1.390170 |
| C24 | C26 | 1.387878 |
| C25 | C27 | 1.387742 |
| C25 | H54 | 1.082948 |
| C26 | H55 | 1.082867 |
| C26 | C28 | 1.387329 |
| C27 | H56 | 1.082779 |
| C27 | C29 | 1.388356 |
| C28 | H57 | 1.082438 |
| C28 | C29 | 1.387856 |
| C29 | H58 | 1.082033 |
Solvation input
| CPCM Dielectric | -0.02377680Eh |
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 | -1510.07142828 | Eh |
| Nuclear Repulsion | 2754.87510203 | Eh |
| Electronic Energy | -4264.94653032 | Eh |
| One Electron Energy | -7539.48839670 | Eh |
| Two Electron Energy | 3274.54186638 | Eh |
| Potential Energy | -3013.97767355 | Eh |
| Kinetic Energy | 1503.90624527 | Eh |
| Virial Ratio | 2.00409945 | |
| Dispersion correction | -0.028492012 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.13295 | -1.22543 | 0.90751 |
| y | 33.94164 | -32.75356 | 1.18808 |
| z | 21.46455 | -20.39428 | 1.07027 |
| μ [Debye] | 4.67346 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07142828 | Eh |
| Final Single Point Energy | -1510.09992029 | |
| CPCM Dielectric | -0.0237768 | Eh |
| Nuclear Repulsion | 2754.87510203 | Eh |
| Dispersion correction | -0.028492012 | Eh |
Report data
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