GENERAL INFO
| Title: | Silafluofen_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463482 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C25H29FO2Si |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C7 | 1.880344 |
| Si1 | C9 | 1.886165 |
| Si1 | C8 | 1.886290 |
| Si1 | C5 | 1.888387 |
| F2 | C21 | 1.337180 |
| O3 | C16 | 1.341711 |
| O3 | C22 | 1.414573 |
| O4 | C19 | 1.354551 |
| O4 | C24 | 1.367980 |
| C5 | H31 | 1.094194 |
| C5 | H30 | 1.095412 |
| C5 | C6 | 1.531280 |
| C6 | H32 | 1.095651 |
| C6 | C10 | 1.535437 |
| C6 | H33 | 1.092713 |
| C7 | C11 | 1.394833 |
| C7 | C12 | 1.399140 |
| C8 | H36 | 1.091196 |
| C8 | H34 | 1.090844 |
| C8 | H35 | 1.091474 |
| C9 | H37 | 1.091207 |
| C9 | H39 | 1.091426 |
| C9 | H38 | 1.091057 |
| C10 | C13 | 1.502770 |
| C10 | H41 | 1.093188 |
| C10 | H40 | 1.092979 |
| C11 | H42 | 1.084730 |
| C11 | C14 | 1.389364 |
| C12 | H43 | 1.084152 |
| C12 | C15 | 1.381220 |
| C13 | C17 | 1.392780 |
| C13 | C18 | 1.388421 |
| C14 | C16 | 1.393881 |
| C14 | H44 | 1.081665 |
| C15 | H45 | 1.082663 |
| C15 | C16 | 1.396030 |
| C17 | H46 | 1.083531 |
| C17 | C19 | 1.384572 |
| C18 | C20 | 1.389352 |
| C18 | H47 | 1.082531 |
| C19 | C21 | 1.392190 |
| C20 | H48 | 1.081991 |
| C20 | C21 | 1.376085 |
| C22 | C23 | 1.516877 |
| C22 | H49 | 1.095899 |
| C22 | H50 | 1.090473 |
| C23 | H51 | 1.089634 |
| C23 | H52 | 1.090752 |
| C23 | H53 | 1.087642 |
| C24 | C26 | 1.387909 |
| C24 | C25 | 1.389118 |
| C25 | H54 | 1.082036 |
| C25 | C27 | 1.386403 |
| C26 | H55 | 1.082234 |
| C26 | C28 | 1.385923 |
| C27 | C29 | 1.387276 |
| C27 | H56 | 1.082047 |
| C28 | H57 | 1.082282 |
| C28 | C29 | 1.387494 |
| C29 | H58 | 1.081598 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04768416 | Eh |
| Nuclear Repulsion | 3059.62860240 | Eh |
| Electronic Energy | -4569.67628657 | Eh |
| One Electron Energy | -8148.62265971 | Eh |
| Two Electron Energy | 3578.94637314 | Eh |
| Potential Energy | -3013.98846755 | Eh |
| Kinetic Energy | 1503.94078339 | Eh |
| Virial Ratio | 2.00406060 | |
| Dispersion correction | -0.037496070 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.65929 | 18.26799 | -0.39130 |
| y | 13.34586 | -13.36014 | -0.01428 |
| z | -5.04457 | 4.76246 | -0.28211 |
| μ [Debye] | 1.22668 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04768416 | Eh |
| Final Single Point Energy | -1510.08518023 | |
| Nuclear Repulsion | 3059.6286024 | Eh |
| Dispersion correction | -0.037496070 | Eh |
Report data
This HTML file
