GENERAL INFO
| Title: | Silafluofen_CONF248_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408549 |
| 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 | 1.882020 |
| Si1 | C7 | 1.882638 |
| Si1 | C9 | 1.880103 |
| Si1 | C5 | 1.888458 |
| F2 | C21 | 1.340751 |
| O3 | C16 | 1.349525 |
| O3 | C22 | 1.424346 |
| O4 | C19 | 1.364051 |
| O4 | C24 | 1.370671 |
| C5 | H31 | 1.095057 |
| C5 | H30 | 1.096391 |
| C5 | C6 | 1.527966 |
| C6 | H33 | 1.093118 |
| C6 | C10 | 1.529679 |
| C6 | H32 | 1.094198 |
| C7 | C12 | 1.401128 |
| C7 | C11 | 1.392509 |
| C8 | H36 | 1.092122 |
| C8 | H34 | 1.091483 |
| C8 | H35 | 1.092069 |
| C9 | H39 | 1.091797 |
| C9 | H38 | 1.091679 |
| C9 | H37 | 1.092132 |
| C10 | H41 | 1.094247 |
| C10 | C13 | 1.505902 |
| C10 | H40 | 1.092580 |
| C11 | H42 | 1.084013 |
| C11 | C14 | 1.391609 |
| C12 | H43 | 1.085139 |
| C12 | C15 | 1.382270 |
| C13 | C18 | 1.390180 |
| C13 | C17 | 1.395443 |
| C14 | C16 | 1.391722 |
| C14 | H44 | 1.081534 |
| C15 | C16 | 1.397642 |
| C15 | H45 | 1.082732 |
| C17 | H46 | 1.083494 |
| C17 | C19 | 1.385919 |
| C18 | C20 | 1.388513 |
| C18 | H47 | 1.082465 |
| C19 | C21 | 1.389838 |
| C20 | H48 | 1.082344 |
| C20 | C21 | 1.375506 |
| C22 | H50 | 1.094719 |
| C22 | C23 | 1.508211 |
| C22 | H49 | 1.094648 |
| C23 | H52 | 1.090275 |
| C23 | H51 | 1.089832 |
| C23 | H53 | 1.090411 |
| C24 | C26 | 1.388934 |
| C24 | C25 | 1.389762 |
| C25 | H54 | 1.082738 |
| C25 | C27 | 1.385492 |
| C26 | C28 | 1.389434 |
| C26 | H55 | 1.081768 |
| C27 | H56 | 1.082120 |
| C27 | C29 | 1.388909 |
| C28 | H57 | 1.082236 |
| C28 | C29 | 1.387428 |
| C29 | H58 | 1.081898 |
Solvation input
| CPCM Dielectric | -0.02832395Eh |
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 | -1510.05293450 | Eh |
| Nuclear Repulsion | 2957.13117088 | Eh |
| Electronic Energy | -4467.18410538 | Eh |
| One Electron Energy | -7945.28020637 | Eh |
| Two Electron Energy | 3478.09610099 | Eh |
| Potential Energy | -3013.96805464 | Eh |
| Kinetic Energy | 1503.91512015 | Eh |
| Virial Ratio | 2.00408122 | |
| Dispersion correction | -0.033123084 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.89828 | 14.18535 | -0.71292 |
| y | 27.97928 | -26.60012 | 1.37916 |
| z | -6.74679 | 5.20599 | -1.54080 |
| μ [Debye] | 5.55975 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.0529345 | Eh |
| Final Single Point Energy | -1510.08605758 | |
| CPCM Dielectric | -0.02832395 | Eh |
| Nuclear Repulsion | 2957.13117088 | Eh |
| Dispersion correction | -0.033123084 | Eh |
Report data
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