GENERAL INFO
| Title: | Silafluofen_CONF292_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404396 |
| 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 | C5 | 1.890933 |
| Si1 | C7 | 1.883220 |
| Si1 | C9 | 1.880285 |
| Si1 | C8 | 1.882400 |
| F2 | C21 | 1.340800 |
| O3 | C16 | 1.349910 |
| O3 | C22 | 1.423461 |
| O4 | C24 | 1.374064 |
| O4 | C19 | 1.368239 |
| C5 | H30 | 1.096363 |
| C5 | C6 | 1.526326 |
| C5 | H31 | 1.095361 |
| C6 | C10 | 1.532487 |
| C6 | H32 | 1.093644 |
| C6 | H33 | 1.094041 |
| C7 | C11 | 1.394926 |
| C7 | C12 | 1.399466 |
| C8 | H36 | 1.091527 |
| C8 | H34 | 1.091294 |
| C8 | H35 | 1.091956 |
| C9 | H37 | 1.091516 |
| C9 | H39 | 1.091514 |
| C9 | H38 | 1.091944 |
| C10 | H40 | 1.092868 |
| C10 | H41 | 1.092446 |
| C10 | C13 | 1.502136 |
| C11 | H42 | 1.084490 |
| C11 | C14 | 1.390188 |
| C12 | H43 | 1.084140 |
| C12 | C15 | 1.383495 |
| C13 | C17 | 1.392372 |
| C13 | C18 | 1.391800 |
| C14 | H44 | 1.081514 |
| C14 | C16 | 1.391969 |
| C15 | H45 | 1.083379 |
| C15 | C16 | 1.395800 |
| C17 | H46 | 1.084448 |
| C17 | C19 | 1.385471 |
| C18 | H47 | 1.082548 |
| C18 | C20 | 1.388240 |
| C19 | C21 | 1.386507 |
| C20 | C21 | 1.378152 |
| C20 | H48 | 1.082265 |
| C22 | C23 | 1.507703 |
| C22 | H49 | 1.094902 |
| C22 | H50 | 1.094658 |
| C23 | H51 | 1.089683 |
| C23 | H53 | 1.090003 |
| C23 | H52 | 1.090460 |
| C24 | C25 | 1.387735 |
| C24 | C26 | 1.388735 |
| C25 | H54 | 1.082356 |
| C25 | C27 | 1.387278 |
| C26 | C28 | 1.387796 |
| C26 | H55 | 1.082593 |
| C27 | H56 | 1.081890 |
| C27 | C29 | 1.388146 |
| C28 | H57 | 1.081145 |
| C28 | C29 | 1.388241 |
| C29 | H58 | 1.082063 |
Solvation input
| CPCM Dielectric | -0.02772936Eh |
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 | -1510.05496832 | Eh |
| Nuclear Repulsion | 2908.70931774 | Eh |
| Electronic Energy | -4418.76428605 | Eh |
| One Electron Energy | -7847.68420568 | Eh |
| Two Electron Energy | 3428.91991963 | Eh |
| Potential Energy | -3013.98196132 | Eh |
| Kinetic Energy | 1503.92699300 | Eh |
| Virial Ratio | 2.00407465 | |
| Dispersion correction | -0.031746726 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.87812 | 12.27846 | -0.59966 |
| y | 24.65765 | -24.06686 | 0.59079 |
| z | 19.78221 | -18.07931 | 1.70290 |
| μ [Debye] | 4.82841 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05496832 | Eh |
| Final Single Point Energy | -1510.08671504 | |
| CPCM Dielectric | -0.02772936 | Eh |
| Nuclear Repulsion | 2908.70931774 | Eh |
| Dispersion correction | -0.031746726 | Eh |
Report data
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