GENERAL INFO
| Title: | Silafluofen_CONF185_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404425 |
| 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 | 1.881243 |
| Si1 | C7 | 1.886502 |
| Si1 | C9 | 1.881881 |
| Si1 | C5 | 1.887026 |
| F2 | C21 | 1.340024 |
| O3 | C16 | 1.348332 |
| O3 | C22 | 1.424359 |
| O4 | C24 | 1.374796 |
| O4 | C19 | 1.366914 |
| C5 | C6 | 1.528099 |
| C5 | H30 | 1.094339 |
| C5 | H31 | 1.096361 |
| C6 | H33 | 1.094533 |
| C6 | H32 | 1.093580 |
| C6 | C10 | 1.530900 |
| C7 | C12 | 1.394182 |
| C7 | C11 | 1.400117 |
| C8 | H34 | 1.091671 |
| C8 | H35 | 1.091965 |
| C8 | H36 | 1.092147 |
| C9 | H39 | 1.091827 |
| C9 | H37 | 1.092068 |
| C9 | H38 | 1.091890 |
| C10 | H41 | 1.093861 |
| C10 | H40 | 1.092214 |
| C10 | C13 | 1.501649 |
| C11 | H42 | 1.084476 |
| C11 | C14 | 1.383560 |
| C12 | H43 | 1.084438 |
| C12 | C15 | 1.390283 |
| C13 | C17 | 1.393398 |
| C13 | C18 | 1.390081 |
| C14 | H44 | 1.083305 |
| C14 | C16 | 1.396158 |
| C15 | H45 | 1.081419 |
| C15 | C16 | 1.392241 |
| C17 | H46 | 1.084676 |
| C17 | C19 | 1.383845 |
| C18 | H47 | 1.082475 |
| C18 | C20 | 1.388999 |
| C19 | C21 | 1.388496 |
| C20 | H48 | 1.082325 |
| C20 | C21 | 1.377609 |
| C22 | C23 | 1.507317 |
| C22 | H50 | 1.094581 |
| C22 | H49 | 1.094862 |
| C23 | H51 | 1.090313 |
| C23 | H52 | 1.090591 |
| C23 | H53 | 1.089808 |
| C24 | C26 | 1.388614 |
| C24 | C25 | 1.389783 |
| C25 | C27 | 1.389016 |
| C25 | H54 | 1.082113 |
| C26 | H55 | 1.082601 |
| C26 | C28 | 1.387575 |
| C27 | C29 | 1.388044 |
| C27 | H56 | 1.082282 |
| C28 | C29 | 1.388599 |
| C28 | H57 | 1.082424 |
| C29 | H58 | 1.081629 |
Solvation input
| CPCM Dielectric | -0.02811564Eh |
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 | -1510.05403369 | Eh |
| Nuclear Repulsion | 2925.12020485 | Eh |
| Electronic Energy | -4435.17423854 | Eh |
| One Electron Energy | -7880.40613640 | Eh |
| Two Electron Energy | 3445.23189786 | Eh |
| Potential Energy | -3013.96802639 | Eh |
| Kinetic Energy | 1503.91399271 | Eh |
| Virial Ratio | 2.00408271 | |
| Dispersion correction | -0.032933493 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.29160 | 15.38738 | -0.90422 |
| y | 29.34501 | -28.57663 | 0.76838 |
| z | -1.21211 | 0.47575 | -0.73635 |
| μ [Debye] | 3.54965 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05403369 | Eh |
| Final Single Point Energy | -1510.08696718 | |
| CPCM Dielectric | -0.02811564 | Eh |
| Nuclear Repulsion | 2925.12020485 | Eh |
| Dispersion correction | -0.032933493 | Eh |
Report data
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