GENERAL INFO
| Title: | Silafluofen_CONF114_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463471 |
| 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 | 1.877139 |
| Si1 | C9 | 1.883805 |
| Si1 | C8 | 1.884269 |
| Si1 | C5 | 1.890862 |
| F2 | C21 | 1.337467 |
| O3 | C16 | 1.344882 |
| O3 | C22 | 1.414698 |
| O4 | C24 | 1.364311 |
| O4 | C19 | 1.363378 |
| C5 | C6 | 1.533902 |
| C5 | H31 | 1.093589 |
| C5 | H30 | 1.095939 |
| C6 | C10 | 1.532455 |
| C6 | H33 | 1.092519 |
| C6 | H32 | 1.095503 |
| C7 | C12 | 1.392463 |
| C7 | C11 | 1.397547 |
| C8 | H36 | 1.091289 |
| C8 | H35 | 1.091342 |
| C8 | H34 | 1.090577 |
| C9 | H39 | 1.090930 |
| C9 | H38 | 1.091257 |
| C9 | H37 | 1.091326 |
| C10 | C13 | 1.504850 |
| C10 | H41 | 1.093763 |
| C10 | H40 | 1.092849 |
| C11 | C14 | 1.382494 |
| C11 | H42 | 1.084211 |
| C12 | H43 | 1.085380 |
| C12 | C15 | 1.386776 |
| C13 | C18 | 1.392306 |
| C13 | C17 | 1.390314 |
| C14 | H44 | 1.082745 |
| C14 | C16 | 1.394642 |
| C15 | H45 | 1.081760 |
| C15 | C16 | 1.392278 |
| C17 | H46 | 1.083375 |
| C17 | C19 | 1.386328 |
| C18 | H47 | 1.082558 |
| C18 | C20 | 1.383910 |
| C19 | C21 | 1.385877 |
| C20 | H48 | 1.081927 |
| C20 | C21 | 1.378353 |
| C22 | H49 | 1.095520 |
| C22 | H50 | 1.096683 |
| C22 | C23 | 1.510413 |
| C23 | H52 | 1.089527 |
| C23 | H53 | 1.089588 |
| C23 | H51 | 1.089476 |
| C24 | C25 | 1.388158 |
| C24 | C26 | 1.388673 |
| C25 | C27 | 1.387340 |
| C25 | H54 | 1.081882 |
| C26 | H55 | 1.082035 |
| C26 | C28 | 1.384604 |
| C27 | H56 | 1.082705 |
| C27 | C29 | 1.385661 |
| C28 | H57 | 1.082083 |
| C28 | C29 | 1.388225 |
| C29 | H58 | 1.081377 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04832923 | Eh |
| Nuclear Repulsion | 3021.75089299 | Eh |
| Electronic Energy | -4531.79922222 | Eh |
| One Electron Energy | -8072.75028325 | Eh |
| Two Electron Energy | 3540.95106103 | Eh |
| Potential Energy | -3014.01854998 | Eh |
| Kinetic Energy | 1503.97022075 | Eh |
| Virial Ratio | 2.00404138 | |
| Dispersion correction | -0.035532223 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.59997 | 18.29206 | -0.30791 |
| y | 8.58491 | -8.44327 | 0.14164 |
| z | 12.02271 | -11.81397 | 0.20874 |
| μ [Debye] | 1.01177 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04832923 | Eh |
| Final Single Point Energy | -1510.08386146 | |
| Nuclear Repulsion | 3021.75089299 | Eh |
| Dispersion correction | -0.035532223 | Eh |
Report data
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