GENERAL INFO
| Title: | Silafluofen_CONF686_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408612 |
| 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 | 1.883556 |
| Si1 | C9 | 1.882573 |
| Si1 | C8 | 1.880907 |
| Si1 | C5 | 1.892230 |
| F2 | C21 | 1.340575 |
| O3 | C16 | 1.345739 |
| O3 | C22 | 1.421337 |
| O4 | C19 | 1.363125 |
| O4 | C24 | 1.369389 |
| C5 | C6 | 1.526427 |
| C5 | H30 | 1.096363 |
| C5 | H31 | 1.095610 |
| C6 | C10 | 1.530737 |
| C6 | H32 | 1.094735 |
| C6 | H33 | 1.094121 |
| C7 | C11 | 1.401193 |
| C7 | C12 | 1.393644 |
| C8 | H34 | 1.092032 |
| C8 | H36 | 1.091981 |
| C8 | H35 | 1.092524 |
| C9 | H37 | 1.091889 |
| C9 | H39 | 1.092194 |
| C9 | H38 | 1.092573 |
| C10 | H40 | 1.094142 |
| C10 | H41 | 1.092751 |
| C10 | C13 | 1.503251 |
| C11 | H42 | 1.084625 |
| C11 | C14 | 1.382264 |
| C12 | H43 | 1.084507 |
| C12 | C15 | 1.390638 |
| C13 | C17 | 1.393337 |
| C13 | C18 | 1.390992 |
| C14 | C16 | 1.396371 |
| C14 | H44 | 1.083700 |
| C15 | C16 | 1.392291 |
| C15 | H45 | 1.081766 |
| C17 | H46 | 1.084585 |
| C17 | C19 | 1.385444 |
| C18 | H47 | 1.082820 |
| C18 | C20 | 1.388430 |
| C19 | C21 | 1.388372 |
| C20 | H48 | 1.082578 |
| C20 | C21 | 1.377569 |
| C22 | H50 | 1.095416 |
| C22 | C23 | 1.508368 |
| C22 | H49 | 1.095270 |
| C23 | H53 | 1.090131 |
| C23 | H51 | 1.090567 |
| C23 | H52 | 1.090575 |
| C24 | C25 | 1.389954 |
| C24 | C26 | 1.388272 |
| C25 | C27 | 1.387884 |
| C25 | H54 | 1.082663 |
| C26 | C28 | 1.387079 |
| C26 | H55 | 1.082955 |
| C27 | H56 | 1.082598 |
| C27 | C29 | 1.388342 |
| C28 | H57 | 1.082406 |
| C28 | C29 | 1.388022 |
| C29 | H58 | 1.082062 |
Solvation input
| CPCM Dielectric | -0.02404780Eh |
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 | -1510.07148867 | Eh |
| Nuclear Repulsion | 2825.55075545 | Eh |
| Electronic Energy | -4335.62224412 | Eh |
| One Electron Energy | -7681.26040490 | Eh |
| Two Electron Energy | 3345.63816078 | Eh |
| Potential Energy | -3013.97988493 | Eh |
| Kinetic Energy | 1503.90839626 | Eh |
| Virial Ratio | 2.00409805 | |
| Dispersion correction | -0.028618599 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.89193 | 14.95261 | -0.93932 |
| y | 33.91289 | -32.50778 | 1.40511 |
| z | 13.62392 | -12.51983 | 1.10408 |
| μ [Debye] | 5.13144 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07148867 | Eh |
| Final Single Point Energy | -1510.10010727 | |
| CPCM Dielectric | -0.0240478 | Eh |
| Nuclear Repulsion | 2825.55075545 | Eh |
| Dispersion correction | -0.028618599 | Eh |
Report data
This HTML file
