GENERAL INFO
| Title: | Silafluofen_CONF65_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463543 |
| 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 | C5 | 1.902952 |
| Si1 | C8 | 1.886546 |
| Si1 | C7 | 1.876020 |
| Si1 | C9 | 1.886572 |
| F2 | C21 | 1.334141 |
| O3 | C16 | 1.343804 |
| O3 | C22 | 1.410776 |
| O4 | C24 | 1.362092 |
| O4 | C19 | 1.363419 |
| C5 | H30 | 1.095370 |
| C5 | C6 | 1.529464 |
| C5 | H31 | 1.095161 |
| C6 | H33 | 1.094852 |
| C6 | C10 | 1.531775 |
| C6 | H32 | 1.093754 |
| C7 | C12 | 1.391262 |
| C7 | C11 | 1.400265 |
| C8 | H35 | 1.091290 |
| C8 | H36 | 1.090713 |
| C8 | H34 | 1.091355 |
| C9 | H37 | 1.091445 |
| C9 | H39 | 1.091021 |
| C9 | H38 | 1.091354 |
| C10 | H41 | 1.092874 |
| C10 | H40 | 1.093623 |
| C10 | C13 | 1.505140 |
| C11 | H42 | 1.084588 |
| C11 | C14 | 1.378656 |
| C12 | H43 | 1.084407 |
| C12 | C15 | 1.391010 |
| C13 | C18 | 1.392811 |
| C13 | C17 | 1.390197 |
| C14 | C16 | 1.395874 |
| C14 | H44 | 1.082579 |
| C15 | C16 | 1.392120 |
| C15 | H45 | 1.081649 |
| C17 | H46 | 1.082762 |
| C17 | C19 | 1.385559 |
| C18 | C20 | 1.385776 |
| C18 | H47 | 1.083364 |
| C19 | C21 | 1.385747 |
| C20 | H48 | 1.081893 |
| C20 | C21 | 1.380731 |
| C22 | C23 | 1.511010 |
| C22 | H49 | 1.096856 |
| C22 | H50 | 1.096774 |
| C23 | H51 | 1.089699 |
| C23 | H52 | 1.089367 |
| C23 | H53 | 1.089797 |
| C24 | C26 | 1.389796 |
| C24 | C25 | 1.388417 |
| C25 | H54 | 1.081683 |
| C25 | C27 | 1.388151 |
| C26 | H55 | 1.081529 |
| C26 | C28 | 1.383087 |
| C27 | C29 | 1.385450 |
| C27 | H56 | 1.082348 |
| C28 | H57 | 1.082016 |
| C28 | C29 | 1.389155 |
| C29 | H58 | 1.081466 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04838051 | Eh |
| Nuclear Repulsion | 3039.09763824 | Eh |
| Electronic Energy | -4549.14601875 | Eh |
| One Electron Energy | -8107.75550128 | Eh |
| Two Electron Energy | 3558.60948253 | Eh |
| Potential Energy | -3014.00838012 | Eh |
| Kinetic Energy | 1503.95999961 | Eh |
| Virial Ratio | 2.00404823 | |
| Dispersion correction | -0.036242880 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.81719 | 18.23308 | -0.58411 |
| y | 20.73936 | -20.36705 | 0.37231 |
| z | -4.42911 | 3.93666 | -0.49244 |
| μ [Debye] | 2.16023 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04838051 | Eh |
| Final Single Point Energy | -1510.08462339 | |
| Nuclear Repulsion | 3039.09763824 | Eh |
| Dispersion correction | -0.036242880 | Eh |
Report data
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