GENERAL INFO
| Title: | Silafluofen_CONF230_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463490 |
| 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 | 1.877108 |
| Si1 | C9 | 1.883910 |
| Si1 | C8 | 1.885199 |
| Si1 | C5 | 1.894904 |
| F2 | C21 | 1.334889 |
| O3 | C16 | 1.342778 |
| O3 | C22 | 1.415226 |
| O4 | C24 | 1.361121 |
| O4 | C19 | 1.364674 |
| C5 | H31 | 1.095311 |
| C5 | H30 | 1.094922 |
| C5 | C6 | 1.531487 |
| C6 | C10 | 1.525681 |
| C6 | H32 | 1.093125 |
| C6 | H33 | 1.094658 |
| C7 | C11 | 1.398586 |
| C7 | C12 | 1.393856 |
| C8 | H34 | 1.091367 |
| C8 | H35 | 1.091205 |
| C8 | H36 | 1.091153 |
| C9 | H37 | 1.090755 |
| C9 | H39 | 1.091259 |
| C9 | H38 | 1.091135 |
| C10 | C13 | 1.510854 |
| C10 | H40 | 1.095061 |
| C10 | H41 | 1.094471 |
| C11 | H42 | 1.083900 |
| C11 | C14 | 1.381372 |
| C12 | H43 | 1.085355 |
| C12 | C15 | 1.388283 |
| C13 | C17 | 1.391364 |
| C13 | C18 | 1.393077 |
| C14 | C16 | 1.395384 |
| C14 | H44 | 1.082591 |
| C15 | H45 | 1.081134 |
| C15 | C16 | 1.393149 |
| C17 | H46 | 1.082579 |
| C17 | C19 | 1.386025 |
| C18 | C20 | 1.385538 |
| C18 | H47 | 1.083234 |
| C19 | C21 | 1.386251 |
| C20 | C21 | 1.379364 |
| C20 | H48 | 1.081858 |
| C22 | H50 | 1.094397 |
| C22 | H49 | 1.096765 |
| C22 | C23 | 1.509649 |
| C23 | H51 | 1.089533 |
| C23 | H52 | 1.089583 |
| C23 | H53 | 1.089437 |
| C24 | C25 | 1.388326 |
| C24 | C26 | 1.390320 |
| C25 | C27 | 1.388169 |
| C25 | H54 | 1.082195 |
| C26 | H55 | 1.082266 |
| C26 | C28 | 1.384614 |
| C27 | H56 | 1.082023 |
| C27 | C29 | 1.385951 |
| C28 | C29 | 1.388613 |
| C28 | H57 | 1.082191 |
| C29 | H58 | 1.081453 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04987060 | Eh |
| Nuclear Repulsion | 2965.63106663 | Eh |
| Electronic Energy | -4475.68093723 | Eh |
| One Electron Energy | -7960.58692068 | Eh |
| Two Electron Energy | 3484.90598346 | Eh |
| Potential Energy | -3013.99608963 | Eh |
| Kinetic Energy | 1503.94621903 | Eh |
| Virial Ratio | 2.00405842 | |
| Dispersion correction | -0.033973573 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.07038 | 14.99534 | -0.07504 |
| y | 16.43588 | -16.79422 | -0.35835 |
| z | 12.40158 | -12.09187 | 0.30971 |
| μ [Debye] | 1.21891 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.0498706 | Eh |
| Final Single Point Energy | -1510.08384417 | |
| Nuclear Repulsion | 2965.63106663 | Eh |
| Dispersion correction | -0.033973573 | Eh |
Report data
This HTML file
