GENERAL INFO
| Title: | Silafluofen_CONF113_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463470 |
| 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 | 1.878095 |
| Si1 | C9 | 1.884473 |
| Si1 | C8 | 1.884659 |
| Si1 | C5 | 1.891961 |
| F2 | C21 | 1.337799 |
| O3 | C16 | 1.344844 |
| O3 | C22 | 1.415000 |
| O4 | C24 | 1.363877 |
| O4 | C19 | 1.363497 |
| C5 | C6 | 1.533628 |
| C5 | H31 | 1.093476 |
| C5 | H30 | 1.096038 |
| C6 | C10 | 1.532519 |
| C6 | H33 | 1.092366 |
| C6 | H32 | 1.095238 |
| C7 | C11 | 1.392765 |
| C7 | C12 | 1.397957 |
| C8 | H34 | 1.091227 |
| C8 | H36 | 1.091191 |
| C8 | H35 | 1.090731 |
| C9 | H38 | 1.091022 |
| C9 | H37 | 1.091225 |
| C9 | H39 | 1.091318 |
| C10 | C13 | 1.505293 |
| C10 | H41 | 1.093763 |
| C10 | H40 | 1.092790 |
| C11 | H42 | 1.085490 |
| C11 | C14 | 1.387631 |
| C12 | C15 | 1.382154 |
| C12 | H43 | 1.084332 |
| C13 | C18 | 1.392314 |
| C13 | C17 | 1.390328 |
| C14 | H44 | 1.081811 |
| C14 | C16 | 1.392059 |
| C15 | H45 | 1.082782 |
| C15 | C16 | 1.394535 |
| C17 | H46 | 1.083446 |
| C17 | C19 | 1.386044 |
| C18 | H47 | 1.082548 |
| C18 | C20 | 1.384386 |
| C19 | C21 | 1.385550 |
| C20 | H48 | 1.081881 |
| C20 | C21 | 1.378481 |
| C22 | H49 | 1.095190 |
| C22 | H50 | 1.096597 |
| C22 | C23 | 1.510410 |
| C23 | H52 | 1.089506 |
| C23 | H53 | 1.089555 |
| C23 | H51 | 1.089581 |
| C24 | C26 | 1.388390 |
| C24 | C25 | 1.389634 |
| C25 | H54 | 1.081984 |
| C25 | C27 | 1.384326 |
| C26 | C28 | 1.388130 |
| C26 | H55 | 1.082190 |
| C27 | H56 | 1.082235 |
| C27 | C29 | 1.388542 |
| C28 | H57 | 1.082734 |
| C28 | C29 | 1.385429 |
| C29 | H58 | 1.081490 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04815368 | Eh |
| Nuclear Repulsion | 3026.71706506 | Eh |
| Electronic Energy | -4536.76521875 | Eh |
| One Electron Energy | -8082.65766284 | Eh |
| Two Electron Energy | 3545.89244410 | Eh |
| Potential Energy | -3014.00611866 | Eh |
| Kinetic Energy | 1503.95796497 | Eh |
| Virial Ratio | 2.00404944 | |
| Dispersion correction | -0.035770032 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.58336 | 18.23087 | -0.35249 |
| y | 7.74504 | -7.62808 | 0.11696 |
| z | 12.52620 | -12.30277 | 0.22343 |
| μ [Debye] | 1.10167 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04815368 | Eh |
| Final Single Point Energy | -1510.08392372 | |
| Nuclear Repulsion | 3026.71706506 | Eh |
| Dispersion correction | -0.035770032 | Eh |
Report data
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