GENERAL INFO
| Title: | Silafluofen_CONF10_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407336 |
| 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 | 1.881362 |
| Si1 | C9 | 1.883474 |
| Si1 | C8 | 1.880283 |
| Si1 | C5 | 1.895845 |
| F2 | C21 | 1.341692 |
| O3 | C22 | 1.426049 |
| O3 | C16 | 1.352669 |
| O4 | C24 | 1.373818 |
| O4 | C19 | 1.369692 |
| C5 | H30 | 1.096000 |
| C5 | C6 | 1.529403 |
| C5 | H31 | 1.096124 |
| C6 | C10 | 1.528772 |
| C6 | H33 | 1.093362 |
| C6 | H32 | 1.093976 |
| C7 | C11 | 1.397322 |
| C7 | C12 | 1.394464 |
| C8 | H35 | 1.091771 |
| C8 | H36 | 1.091796 |
| C8 | H34 | 1.092180 |
| C9 | H38 | 1.091541 |
| C9 | H37 | 1.092254 |
| C9 | H39 | 1.092065 |
| C10 | H40 | 1.092478 |
| C10 | H41 | 1.093893 |
| C10 | C13 | 1.505703 |
| C11 | H42 | 1.084102 |
| C11 | C14 | 1.385062 |
| C12 | H43 | 1.084861 |
| C12 | C15 | 1.388021 |
| C13 | C17 | 1.392434 |
| C13 | C18 | 1.393853 |
| C14 | C16 | 1.395460 |
| C14 | H44 | 1.083006 |
| C15 | H45 | 1.080789 |
| C15 | C16 | 1.393000 |
| C17 | H46 | 1.083924 |
| C17 | C19 | 1.385953 |
| C18 | H47 | 1.082654 |
| C18 | C20 | 1.387193 |
| C19 | C21 | 1.386614 |
| C20 | H48 | 1.082708 |
| C20 | C21 | 1.378427 |
| C22 | H50 | 1.089590 |
| C22 | C23 | 1.512428 |
| C22 | H49 | 1.092744 |
| C23 | H52 | 1.090261 |
| C23 | H53 | 1.089831 |
| C23 | H51 | 1.089968 |
| C24 | C26 | 1.388618 |
| C24 | C25 | 1.388609 |
| C25 | H54 | 1.082572 |
| C25 | C27 | 1.388814 |
| C26 | H55 | 1.082674 |
| C26 | C28 | 1.386714 |
| C27 | H56 | 1.082348 |
| C27 | C29 | 1.387715 |
| C28 | C29 | 1.388920 |
| C28 | H57 | 1.082053 |
| C29 | H58 | 1.081731 |
Solvation input
| CPCM Dielectric | -0.02615723Eh |
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 | -1510.05211009 | Eh |
| Nuclear Repulsion | 3031.99317087 | Eh |
| Electronic Energy | -4542.04528096 | Eh |
| One Electron Energy | -8094.77012949 | Eh |
| Two Electron Energy | 3552.72484853 | Eh |
| Potential Energy | -3013.96899289 | Eh |
| Kinetic Energy | 1503.91688280 | Eh |
| Virial Ratio | 2.00407950 | |
| Dispersion correction | -0.036514145 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.99644 | 19.23799 | -0.75846 |
| y | 23.08299 | -22.51537 | 0.56762 |
| z | 1.71834 | -2.54067 | -0.82233 |
| μ [Debye] | 3.18858 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05211009 | Eh |
| Final Single Point Energy | -1510.08862423 | |
| CPCM Dielectric | -0.02615723 | Eh |
| Nuclear Repulsion | 3031.99317087 | Eh |
| Dispersion correction | -0.036514145 | Eh |
Report data
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