GENERAL INFO
| Title: | Silafluofen_CONF100_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463468 |
| 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 | 1.883922 |
| Si1 | C9 | 1.883800 |
| Si1 | C7 | 1.876909 |
| Si1 | C5 | 1.891124 |
| F2 | C21 | 1.338089 |
| O3 | C16 | 1.346228 |
| O3 | C22 | 1.415801 |
| O4 | C24 | 1.364357 |
| O4 | C19 | 1.363522 |
| C5 | H30 | 1.095911 |
| C5 | C6 | 1.534522 |
| C5 | H31 | 1.093316 |
| C6 | H32 | 1.095670 |
| C6 | H33 | 1.092616 |
| C6 | C10 | 1.531992 |
| C7 | C12 | 1.392575 |
| C7 | C11 | 1.396889 |
| C8 | H34 | 1.090641 |
| C8 | H36 | 1.091197 |
| C8 | H35 | 1.091377 |
| C9 | H39 | 1.090992 |
| C9 | H38 | 1.091263 |
| C9 | H37 | 1.091297 |
| C10 | C13 | 1.505401 |
| C10 | H41 | 1.093725 |
| C10 | H40 | 1.092891 |
| C11 | H42 | 1.084235 |
| C11 | C14 | 1.382823 |
| C12 | H43 | 1.085489 |
| C12 | C15 | 1.386252 |
| C13 | C17 | 1.390419 |
| C13 | C18 | 1.392463 |
| C14 | H44 | 1.082732 |
| C14 | C16 | 1.394453 |
| C15 | C16 | 1.392748 |
| C15 | H45 | 1.081758 |
| C17 | H46 | 1.083490 |
| C17 | C19 | 1.386724 |
| C18 | H47 | 1.082516 |
| C18 | C20 | 1.384158 |
| C19 | C21 | 1.386224 |
| C20 | H48 | 1.081801 |
| C20 | C21 | 1.378379 |
| C22 | H49 | 1.090331 |
| C22 | H50 | 1.094952 |
| C22 | C23 | 1.516901 |
| C23 | H53 | 1.089542 |
| C23 | H52 | 1.090490 |
| C23 | H51 | 1.089508 |
| C24 | C25 | 1.388084 |
| C24 | C26 | 1.388531 |
| C25 | C27 | 1.387397 |
| C25 | H54 | 1.081846 |
| C26 | H55 | 1.081931 |
| C26 | C28 | 1.384623 |
| C27 | H56 | 1.082674 |
| C27 | C29 | 1.385675 |
| C28 | H57 | 1.082064 |
| C28 | C29 | 1.388191 |
| C29 | H58 | 1.081320 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04596708 | Eh |
| Nuclear Repulsion | 3033.58905617 | Eh |
| Electronic Energy | -4543.63502325 | Eh |
| One Electron Energy | -8096.45566326 | Eh |
| Two Electron Energy | 3552.82064001 | Eh |
| Potential Energy | -3014.01089087 | Eh |
| Kinetic Energy | 1503.96492379 | Eh |
| Virial Ratio | 2.00404334 | |
| Dispersion correction | -0.036130275 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.35263 | 18.08198 | -0.27065 |
| y | 8.76388 | -8.59034 | 0.17354 |
| z | 16.60994 | -16.30246 | 0.30748 |
| μ [Debye] | 1.13077 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04596708 | Eh |
| Final Single Point Energy | -1510.08209736 | |
| Nuclear Repulsion | 3033.58905617 | Eh |
| Dispersion correction | -0.036130275 | Eh |
Report data
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