GENERAL INFO
| Title: | Silafluofen_CONF291_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444827 |
| 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 | 1.878209 |
| Si1 | C9 | 1.886243 |
| Si1 | C8 | 1.884427 |
| Si1 | C5 | 1.892447 |
| F2 | C21 | 1.333177 |
| O3 | C16 | 1.345810 |
| O3 | C22 | 1.412861 |
| O4 | C24 | 1.364660 |
| O4 | C19 | 1.360468 |
| C5 | H30 | 1.095041 |
| C5 | H31 | 1.096697 |
| C5 | C6 | 1.526152 |
| C6 | H33 | 1.094237 |
| C6 | C10 | 1.533139 |
| C6 | H32 | 1.094593 |
| C7 | C11 | 1.398716 |
| C7 | C12 | 1.393173 |
| C8 | H34 | 1.091135 |
| C8 | H35 | 1.090859 |
| C8 | H36 | 1.091187 |
| C9 | H38 | 1.091240 |
| C9 | H37 | 1.090659 |
| C9 | H39 | 1.091552 |
| C10 | H41 | 1.093625 |
| C10 | H40 | 1.093188 |
| C10 | C13 | 1.502474 |
| C11 | H42 | 1.083946 |
| C11 | C14 | 1.381792 |
| C12 | H43 | 1.084542 |
| C12 | C15 | 1.388018 |
| C13 | C18 | 1.390136 |
| C13 | C17 | 1.390993 |
| C14 | H44 | 1.082872 |
| C14 | C16 | 1.394836 |
| C15 | H45 | 1.081151 |
| C15 | C16 | 1.391645 |
| C17 | H46 | 1.084337 |
| C17 | C19 | 1.385560 |
| C18 | C20 | 1.386828 |
| C18 | H47 | 1.082568 |
| C19 | C21 | 1.388065 |
| C20 | H48 | 1.081825 |
| C20 | C21 | 1.379239 |
| C22 | C23 | 1.510362 |
| C22 | H50 | 1.096514 |
| C22 | H49 | 1.096794 |
| C23 | H52 | 1.089387 |
| C23 | H53 | 1.089898 |
| C23 | H51 | 1.089556 |
| C24 | C26 | 1.389622 |
| C24 | C25 | 1.388787 |
| C25 | C27 | 1.387474 |
| C25 | H54 | 1.081963 |
| C26 | C28 | 1.384600 |
| C26 | H55 | 1.082014 |
| C27 | C29 | 1.385792 |
| C27 | H56 | 1.080763 |
| C28 | C29 | 1.388246 |
| C28 | H57 | 1.082254 |
| C29 | H58 | 1.081961 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05029124 | Eh |
| Nuclear Repulsion | 2908.93791676 | Eh |
| Electronic Energy | -4418.98820800 | Eh |
| One Electron Energy | -7847.01901073 | Eh |
| Two Electron Energy | 3428.03080273 | Eh |
| Potential Energy | -3014.00981766 | Eh |
| Kinetic Energy | 1503.95952641 | Eh |
| Virial Ratio | 2.00404982 | |
| Dispersion correction | -0.031738374 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.40080 | 14.86889 | -0.53191 |
| y | 30.03361 | -29.09598 | 0.93763 |
| z | -1.27630 | 0.74473 | -0.53157 |
| μ [Debye] | 3.05508 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05029124 | Eh |
| Final Single Point Energy | -1510.08202962 | |
| Nuclear Repulsion | 2908.93791676 | Eh |
| Dispersion correction | -0.031738374 | Eh |
Report data
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