GENERAL INFO
| Title: | Silafluofen_CONF40_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407258 |
| 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 | 1.881171 |
| Si1 | C7 | 1.886631 |
| Si1 | C9 | 1.882209 |
| Si1 | C5 | 1.891195 |
| F2 | C21 | 1.340882 |
| O3 | C16 | 1.348702 |
| O3 | C22 | 1.423897 |
| O4 | C24 | 1.373311 |
| O4 | C19 | 1.368303 |
| C5 | H31 | 1.094483 |
| C5 | H30 | 1.095558 |
| C5 | C6 | 1.529283 |
| C6 | H32 | 1.093638 |
| C6 | H33 | 1.092473 |
| C6 | C10 | 1.529511 |
| C7 | C11 | 1.395566 |
| C7 | C12 | 1.400185 |
| C8 | H36 | 1.091634 |
| C8 | H34 | 1.091482 |
| C8 | H35 | 1.092028 |
| C9 | H38 | 1.092006 |
| C9 | H37 | 1.091584 |
| C9 | H39 | 1.092033 |
| C10 | C13 | 1.504543 |
| C10 | H41 | 1.093769 |
| C10 | H40 | 1.092420 |
| C11 | H42 | 1.084196 |
| C11 | C14 | 1.390613 |
| C12 | H43 | 1.084083 |
| C12 | C15 | 1.383461 |
| C13 | C18 | 1.389813 |
| C13 | C17 | 1.395333 |
| C14 | C16 | 1.392191 |
| C14 | H44 | 1.081539 |
| C15 | C16 | 1.395886 |
| C15 | H45 | 1.083289 |
| C17 | H46 | 1.083999 |
| C17 | C19 | 1.382992 |
| C18 | H47 | 1.082512 |
| C18 | C20 | 1.389419 |
| C19 | C21 | 1.390356 |
| C20 | H48 | 1.082320 |
| C20 | C21 | 1.375698 |
| C22 | C23 | 1.507922 |
| C22 | H49 | 1.094663 |
| C22 | H50 | 1.095050 |
| C23 | H51 | 1.089664 |
| C23 | H52 | 1.090268 |
| C23 | H53 | 1.090085 |
| C24 | C25 | 1.389144 |
| C24 | C26 | 1.387330 |
| C25 | C27 | 1.385797 |
| C25 | H54 | 1.082626 |
| C26 | H55 | 1.082724 |
| C26 | C28 | 1.388731 |
| C27 | H56 | 1.082026 |
| C27 | C29 | 1.389214 |
| C28 | H57 | 1.082027 |
| C28 | C29 | 1.386815 |
| C29 | H58 | 1.081472 |
Solvation input
| CPCM Dielectric | -0.02867666Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05429380 | Eh |
| Nuclear Repulsion | 3010.71709115 | Eh |
| Electronic Energy | -4520.77138495 | Eh |
| One Electron Energy | -8052.74304271 | Eh |
| Two Electron Energy | 3531.97165776 | Eh |
| Potential Energy | -3013.97536236 | Eh |
| Kinetic Energy | 1503.92106856 | Eh |
| Virial Ratio | 2.00407816 | |
| Dispersion correction | -0.035283206 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.91509 | 16.96454 | -0.95055 |
| y | 20.75854 | -20.53398 | 0.22455 |
| z | -0.77842 | 0.24890 | -0.52952 |
| μ [Debye] | 2.82398 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.0542938 | Eh |
| Final Single Point Energy | -1510.08957701 | |
| CPCM Dielectric | -0.02867666 | Eh |
| Nuclear Repulsion | 3010.71709115 | Eh |
| Dispersion correction | -0.035283206 | Eh |
Report data
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