GENERAL INFO
| Title: | Silafluofen_CONF96_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408446 |
| 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 | 1.881140 |
| Si1 | C7 | 1.882148 |
| Si1 | C9 | 1.884012 |
| Si1 | C5 | 1.896586 |
| F2 | C21 | 1.340861 |
| O3 | C22 | 1.426371 |
| O3 | C16 | 1.350171 |
| O4 | C24 | 1.367105 |
| O4 | C19 | 1.370152 |
| C5 | H30 | 1.095848 |
| C5 | H31 | 1.095840 |
| C5 | C6 | 1.529717 |
| C6 | C10 | 1.530215 |
| C6 | H33 | 1.093458 |
| C6 | H32 | 1.094436 |
| C7 | C11 | 1.399900 |
| C7 | C12 | 1.393050 |
| C8 | H36 | 1.091932 |
| C8 | H34 | 1.091690 |
| C8 | H35 | 1.091924 |
| C9 | H38 | 1.092174 |
| C9 | H37 | 1.091653 |
| C9 | H39 | 1.092111 |
| C10 | H40 | 1.092451 |
| C10 | C13 | 1.505013 |
| C10 | H41 | 1.093531 |
| C11 | C14 | 1.382969 |
| C11 | H42 | 1.084839 |
| C12 | H43 | 1.084070 |
| C12 | C15 | 1.390596 |
| C13 | C18 | 1.393996 |
| C13 | C17 | 1.391302 |
| C14 | C16 | 1.396896 |
| C14 | H44 | 1.083307 |
| C15 | H45 | 1.081422 |
| C15 | C16 | 1.392944 |
| C17 | H46 | 1.082943 |
| C17 | C19 | 1.384815 |
| C18 | H47 | 1.083081 |
| C18 | C20 | 1.387935 |
| C19 | C21 | 1.384820 |
| C20 | H48 | 1.082440 |
| C20 | C21 | 1.379270 |
| C22 | H50 | 1.089872 |
| C22 | C23 | 1.513835 |
| C22 | H49 | 1.093623 |
| C23 | H53 | 1.089700 |
| C23 | H52 | 1.089995 |
| C23 | H51 | 1.090778 |
| C24 | C25 | 1.391013 |
| C24 | C26 | 1.387874 |
| C25 | H54 | 1.082839 |
| C25 | C27 | 1.385038 |
| C26 | C28 | 1.390297 |
| C26 | H55 | 1.082365 |
| C27 | C29 | 1.390155 |
| C27 | H56 | 1.082237 |
| C28 | C29 | 1.386395 |
| C28 | H57 | 1.082151 |
| C29 | H58 | 1.081645 |
Solvation input
| CPCM Dielectric | -0.02755174Eh |
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 | -1510.05244854 | Eh |
| Nuclear Repulsion | 3023.59153220 | Eh |
| Electronic Energy | -4533.64398074 | Eh |
| One Electron Energy | -8078.36193327 | Eh |
| Two Electron Energy | 3544.71795253 | Eh |
| Potential Energy | -3013.96880097 | Eh |
| Kinetic Energy | 1503.91635244 | Eh |
| Virial Ratio | 2.00408008 | |
| Dispersion correction | -0.036224734 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.64204 | 17.27412 | -0.36792 |
| y | 14.79689 | -14.80072 | -0.00383 |
| z | 17.67710 | -15.73714 | 1.93996 |
| μ [Debye] | 5.01889 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05244854 | Eh |
| Final Single Point Energy | -1510.08867327 | |
| CPCM Dielectric | -0.02755174 | Eh |
| Nuclear Repulsion | 3023.5915322 | Eh |
| Dispersion correction | -0.036224734 | Eh |
Report data
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