GENERAL INFO
| Title: | Silafluofen_CONF76_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407212 |
| 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 | 1.884008 |
| Si1 | C8 | 1.882890 |
| Si1 | C9 | 1.881635 |
| Si1 | C5 | 1.900630 |
| F2 | C21 | 1.340714 |
| O3 | C22 | 1.424563 |
| O3 | C16 | 1.349872 |
| O4 | C19 | 1.371514 |
| O4 | C24 | 1.371154 |
| C5 | C6 | 1.530214 |
| C5 | H30 | 1.095241 |
| C5 | H31 | 1.095659 |
| C6 | H33 | 1.094558 |
| C6 | C10 | 1.532864 |
| C6 | H32 | 1.093207 |
| C7 | C11 | 1.395126 |
| C7 | C12 | 1.398770 |
| C8 | H34 | 1.092013 |
| C8 | H35 | 1.091486 |
| C8 | H36 | 1.091859 |
| C9 | H39 | 1.091689 |
| C9 | H38 | 1.091670 |
| C9 | H37 | 1.091858 |
| C10 | H41 | 1.092140 |
| C10 | H40 | 1.091870 |
| C10 | C13 | 1.503069 |
| C11 | H42 | 1.084679 |
| C11 | C14 | 1.390421 |
| C12 | H43 | 1.084222 |
| C12 | C15 | 1.382677 |
| C13 | C18 | 1.392595 |
| C13 | C17 | 1.392727 |
| C14 | H44 | 1.081571 |
| C14 | C16 | 1.393777 |
| C15 | C16 | 1.396196 |
| C15 | H45 | 1.083315 |
| C17 | H46 | 1.081914 |
| C17 | C19 | 1.382878 |
| C18 | C20 | 1.388575 |
| C18 | H47 | 1.082915 |
| C19 | C21 | 1.386333 |
| C20 | C21 | 1.378268 |
| C20 | H48 | 1.082258 |
| C22 | H49 | 1.089471 |
| C22 | H50 | 1.093107 |
| C22 | C23 | 1.513190 |
| C23 | H53 | 1.090138 |
| C23 | H52 | 1.090461 |
| C23 | H51 | 1.089790 |
| C24 | C25 | 1.389545 |
| C24 | C26 | 1.387478 |
| C25 | C27 | 1.385518 |
| C25 | H54 | 1.081887 |
| C26 | H55 | 1.082077 |
| C26 | C28 | 1.389065 |
| C27 | H56 | 1.081758 |
| C27 | C29 | 1.388558 |
| C28 | H57 | 1.081348 |
| C28 | C29 | 1.386408 |
| C29 | H58 | 1.081200 |
Solvation input
| CPCM Dielectric | -0.02547914Eh |
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 | -1510.05148671 | Eh |
| Nuclear Repulsion | 3011.54733454 | Eh |
| Electronic Energy | -4521.59882124 | Eh |
| One Electron Energy | -8053.83378664 | Eh |
| Two Electron Energy | 3532.23496540 | Eh |
| Potential Energy | -3013.98550479 | Eh |
| Kinetic Energy | 1503.93401808 | Eh |
| Virial Ratio | 2.00406764 | |
| Dispersion correction | -0.035620504 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.29500 | 17.91009 | -0.38491 |
| y | 21.42518 | -21.13320 | 0.29198 |
| z | 4.93431 | -5.14116 | -0.20685 |
| μ [Debye] | 1.33582 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05148671 | Eh |
| Final Single Point Energy | -1510.08710721 | |
| CPCM Dielectric | -0.02547914 | Eh |
| Nuclear Repulsion | 3011.54733454 | Eh |
| Dispersion correction | -0.035620504 | Eh |
Report data
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