GENERAL INFO
| Title: | Silafluofen_CONF126_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444541 |
| 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 | 1.881925 |
| Si1 | C9 | 1.881305 |
| Si1 | C8 | 1.880211 |
| Si1 | C5 | 1.888632 |
| F2 | C21 | 1.341764 |
| O3 | C16 | 1.349700 |
| O3 | C22 | 1.423972 |
| O4 | C24 | 1.370919 |
| O4 | C19 | 1.365938 |
| C5 | H30 | 1.094130 |
| C5 | C6 | 1.531291 |
| C5 | H31 | 1.096539 |
| C6 | C10 | 1.532611 |
| C6 | H32 | 1.092554 |
| C6 | H33 | 1.095238 |
| C7 | C11 | 1.392069 |
| C7 | C12 | 1.401379 |
| C8 | H36 | 1.091603 |
| C8 | H34 | 1.091773 |
| C8 | H35 | 1.092180 |
| C9 | H39 | 1.092261 |
| C9 | H38 | 1.091663 |
| C9 | H37 | 1.092046 |
| C10 | H40 | 1.093133 |
| C10 | H41 | 1.092493 |
| C10 | C13 | 1.503744 |
| C11 | H42 | 1.084222 |
| C11 | C14 | 1.391721 |
| C12 | H43 | 1.085223 |
| C12 | C15 | 1.381872 |
| C13 | C17 | 1.394878 |
| C13 | C18 | 1.390376 |
| C14 | H44 | 1.081511 |
| C14 | C16 | 1.391528 |
| C15 | H45 | 1.083439 |
| C15 | C16 | 1.397066 |
| C17 | C19 | 1.383414 |
| C17 | H46 | 1.084174 |
| C18 | C20 | 1.389881 |
| C18 | H47 | 1.082665 |
| C19 | C21 | 1.389931 |
| C20 | H48 | 1.082383 |
| C20 | C21 | 1.376206 |
| C22 | C23 | 1.507864 |
| C22 | H50 | 1.094824 |
| C22 | H49 | 1.094739 |
| C23 | H52 | 1.090651 |
| C23 | H51 | 1.090133 |
| C23 | H53 | 1.090262 |
| C24 | C26 | 1.387911 |
| C24 | C25 | 1.388624 |
| C25 | C27 | 1.386212 |
| C25 | H54 | 1.082855 |
| C26 | C28 | 1.389078 |
| C26 | H55 | 1.083083 |
| C27 | H56 | 1.082245 |
| C27 | C29 | 1.389008 |
| C28 | H57 | 1.082241 |
| C28 | C29 | 1.387939 |
| C29 | H58 | 1.081773 |
Solvation input
| CPCM Dielectric | -0.02841510Eh |
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 | -1510.05376020 | Eh |
| Nuclear Repulsion | 2967.84617250 | Eh |
| Electronic Energy | -4477.89993269 | Eh |
| One Electron Energy | -7967.40264926 | Eh |
| Two Electron Energy | 3489.50271657 | Eh |
| Potential Energy | -3013.97044882 | Eh |
| Kinetic Energy | 1503.91668862 | Eh |
| Virial Ratio | 2.00408073 | |
| Dispersion correction | -0.033106647 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.87144 | 16.38534 | -0.48610 |
| y | 6.78130 | -7.51816 | -0.73686 |
| z | 18.69487 | -17.64951 | 1.04536 |
| μ [Debye] | 3.47776 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.0537602 | Eh |
| Final Single Point Energy | -1510.08686684 | |
| CPCM Dielectric | -0.0284151 | Eh |
| Nuclear Repulsion | 2967.8461725 | Eh |
| Dispersion correction | -0.033106647 | Eh |
Report data
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