GENERAL INFO
| Title: | Silafluofen_CONF344_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463509 |
| 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 | C8 | 1.885435 |
| Si1 | C9 | 1.887166 |
| Si1 | C7 | 1.877740 |
| Si1 | C5 | 1.889916 |
| F2 | C21 | 1.334127 |
| O3 | C22 | 1.410228 |
| O3 | C16 | 1.345520 |
| O4 | C24 | 1.363509 |
| O4 | C19 | 1.361542 |
| C5 | H30 | 1.095662 |
| C5 | H31 | 1.096031 |
| C5 | C6 | 1.526546 |
| C6 | H33 | 1.093515 |
| C6 | C10 | 1.531080 |
| C6 | H32 | 1.094286 |
| C7 | C12 | 1.400142 |
| C7 | C11 | 1.391853 |
| C8 | H35 | 1.091072 |
| C8 | H36 | 1.091547 |
| C8 | H34 | 1.090939 |
| C9 | H37 | 1.091244 |
| C9 | H38 | 1.090886 |
| C9 | H39 | 1.091460 |
| C10 | H41 | 1.094039 |
| C10 | H40 | 1.093170 |
| C10 | C13 | 1.504447 |
| C11 | H42 | 1.084378 |
| C11 | C14 | 1.389165 |
| C12 | C15 | 1.380718 |
| C12 | H43 | 1.084930 |
| C13 | C18 | 1.389072 |
| C13 | C17 | 1.393844 |
| C14 | C16 | 1.391855 |
| C14 | H44 | 1.081498 |
| C15 | C16 | 1.395235 |
| C15 | H45 | 1.082775 |
| C17 | H46 | 1.083906 |
| C17 | C19 | 1.383032 |
| C18 | C20 | 1.389182 |
| C18 | H47 | 1.082636 |
| C19 | C21 | 1.389609 |
| C20 | H48 | 1.081857 |
| C20 | C21 | 1.377373 |
| C22 | H49 | 1.097046 |
| C22 | C23 | 1.511013 |
| C22 | H50 | 1.097086 |
| C23 | H51 | 1.089752 |
| C23 | H53 | 1.089412 |
| C23 | H52 | 1.089403 |
| C24 | C26 | 1.390312 |
| C24 | C25 | 1.388234 |
| C25 | C27 | 1.388774 |
| C25 | H54 | 1.081905 |
| C26 | H55 | 1.082026 |
| C26 | C28 | 1.383157 |
| C27 | C29 | 1.384253 |
| C27 | H56 | 1.081854 |
| C28 | C29 | 1.388885 |
| C28 | H57 | 1.082001 |
| C29 | H58 | 1.081112 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05048355 | Eh |
| Nuclear Repulsion | 2900.45334015 | Eh |
| Electronic Energy | -4410.50382369 | Eh |
| One Electron Energy | -7830.33765105 | Eh |
| Two Electron Energy | 3419.83382736 | Eh |
| Potential Energy | -3014.00565500 | Eh |
| Kinetic Energy | 1503.95517145 | Eh |
| Virial Ratio | 2.00405285 | |
| Dispersion correction | -0.031069644 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.34581 | 16.77865 | -0.56717 |
| y | 29.95923 | -29.06204 | 0.89718 |
| z | 7.51001 | -7.37110 | 0.13891 |
| μ [Debye] | 2.72093 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05048355 | Eh |
| Final Single Point Energy | -1510.08155319 | |
| Nuclear Repulsion | 2900.45334015 | Eh |
| Dispersion correction | -0.031069644 | Eh |
Report data
This HTML file
