GENERAL INFO
| Title: | Silafluofen_CONF9_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415268 |
| 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 | 1.882031 |
| Si1 | C9 | 1.884567 |
| Si1 | C8 | 1.882043 |
| Si1 | C5 | 1.897625 |
| F2 | C21 | 1.341282 |
| O3 | C16 | 1.349557 |
| O3 | C22 | 1.423284 |
| O4 | C24 | 1.372145 |
| O4 | C19 | 1.368062 |
| C5 | H30 | 1.094809 |
| C5 | C6 | 1.528906 |
| C5 | H31 | 1.095567 |
| C6 | C10 | 1.527420 |
| C6 | H33 | 1.093070 |
| C6 | H32 | 1.094010 |
| C7 | C12 | 1.392251 |
| C7 | C11 | 1.400500 |
| C8 | H36 | 1.091249 |
| C8 | H34 | 1.091757 |
| C8 | H35 | 1.092025 |
| C9 | H37 | 1.091851 |
| C9 | H39 | 1.091756 |
| C9 | H38 | 1.092134 |
| C10 | H40 | 1.092459 |
| C10 | H41 | 1.094290 |
| C10 | C13 | 1.506669 |
| C11 | H42 | 1.085125 |
| C11 | C14 | 1.381462 |
| C12 | H43 | 1.084227 |
| C12 | C15 | 1.392196 |
| C13 | C17 | 1.392710 |
| C13 | C18 | 1.393086 |
| C14 | C16 | 1.397088 |
| C14 | H44 | 1.082788 |
| C15 | H45 | 1.081613 |
| C15 | C16 | 1.392125 |
| C17 | H46 | 1.083654 |
| C17 | C19 | 1.384984 |
| C18 | H47 | 1.082461 |
| C18 | C20 | 1.387322 |
| C19 | C21 | 1.386833 |
| C20 | H48 | 1.082305 |
| C20 | C21 | 1.377859 |
| C22 | C23 | 1.508211 |
| C22 | H50 | 1.094241 |
| C22 | H49 | 1.095039 |
| C23 | H53 | 1.089399 |
| C23 | H52 | 1.090074 |
| C23 | H51 | 1.089718 |
| C24 | C25 | 1.388854 |
| C24 | C26 | 1.387722 |
| C25 | C27 | 1.386022 |
| C25 | H54 | 1.082620 |
| C26 | C28 | 1.388247 |
| C26 | H55 | 1.082191 |
| C27 | H56 | 1.082021 |
| C27 | C29 | 1.388754 |
| C28 | C29 | 1.387262 |
| C28 | H57 | 1.081991 |
| C29 | H58 | 1.081265 |
Solvation input
| CPCM Dielectric | -0.02871870Eh |
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 | -1510.05315559 | Eh |
| Nuclear Repulsion | 3034.91243533 | Eh |
| Electronic Energy | -4544.96559092 | Eh |
| One Electron Energy | -8101.22359984 | Eh |
| Two Electron Energy | 3556.25800891 | Eh |
| Potential Energy | -3013.98396866 | Eh |
| Kinetic Energy | 1503.93081308 | Eh |
| Virial Ratio | 2.00407089 | |
| Dispersion correction | -0.036487386 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.72616 | 18.71666 | -1.00951 |
| y | 18.95681 | -18.71350 | 0.24331 |
| z | 7.45466 | -6.81531 | 0.63935 |
| μ [Debye] | 3.09962 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05315559 | Eh |
| Final Single Point Energy | -1510.08964297 | |
| CPCM Dielectric | -0.0287187 | Eh |
| Nuclear Repulsion | 3034.91243533 | Eh |
| Dispersion correction | -0.036487386 | Eh |
Report data
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