GENERAL INFO
| Title: | Silafluofen_CONF12_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415706 |
| 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 | C5 | 1.900195 |
| Si1 | C9 | 1.885776 |
| Si1 | C8 | 1.886370 |
| Si1 | C7 | 1.876708 |
| F2 | C21 | 1.334445 |
| O3 | C22 | 1.413597 |
| O3 | C16 | 1.345799 |
| O4 | C19 | 1.365140 |
| O4 | C24 | 1.361778 |
| C5 | C6 | 1.530607 |
| C5 | H31 | 1.095280 |
| C5 | H30 | 1.096112 |
| C6 | H33 | 1.094028 |
| C6 | H32 | 1.094768 |
| C6 | C10 | 1.534459 |
| C7 | C12 | 1.398770 |
| C7 | C11 | 1.393629 |
| C8 | H34 | 1.090869 |
| C8 | H35 | 1.091366 |
| C8 | H36 | 1.091450 |
| C9 | H38 | 1.090635 |
| C9 | H39 | 1.091858 |
| C9 | H37 | 1.091327 |
| C10 | H40 | 1.091760 |
| C10 | H41 | 1.093054 |
| C10 | C13 | 1.503238 |
| C11 | H42 | 1.084506 |
| C11 | C14 | 1.388152 |
| C12 | H43 | 1.084355 |
| C12 | C15 | 1.381385 |
| C13 | C17 | 1.388904 |
| C13 | C18 | 1.392646 |
| C14 | H44 | 1.080847 |
| C14 | C16 | 1.392010 |
| C15 | H45 | 1.082472 |
| C15 | C16 | 1.394970 |
| C17 | H46 | 1.083465 |
| C17 | C19 | 1.386555 |
| C18 | H47 | 1.083198 |
| C18 | C20 | 1.385767 |
| C19 | C21 | 1.385211 |
| C20 | H48 | 1.081829 |
| C20 | C21 | 1.381492 |
| C22 | C23 | 1.517507 |
| C22 | H50 | 1.095571 |
| C22 | H49 | 1.090268 |
| C23 | H52 | 1.089903 |
| C23 | H53 | 1.090808 |
| C23 | H51 | 1.089559 |
| C24 | C26 | 1.389850 |
| C24 | C25 | 1.389920 |
| C25 | C27 | 1.387757 |
| C25 | H54 | 1.081770 |
| C26 | H55 | 1.082517 |
| C26 | C28 | 1.384569 |
| C27 | H56 | 1.082367 |
| C27 | C29 | 1.385998 |
| C28 | H57 | 1.082217 |
| C28 | C29 | 1.388258 |
| C29 | H58 | 1.081295 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04654562 | Eh |
| Nuclear Repulsion | 3055.76645554 | Eh |
| Electronic Energy | -4565.81300116 | Eh |
| One Electron Energy | -8140.62723970 | Eh |
| Two Electron Energy | 3574.81423854 | Eh |
| Potential Energy | -3014.00375593 | Eh |
| Kinetic Energy | 1503.95721031 | Eh |
| Virial Ratio | 2.00404888 | |
| Dispersion correction | -0.037749170 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.78884 | 16.46089 | -0.32795 |
| y | 19.11336 | -18.83209 | 0.28127 |
| z | -1.40814 | 1.25454 | -0.15360 |
| μ [Debye] | 1.16551 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04654562 | Eh |
| Final Single Point Energy | -1510.08429479 | |
| Nuclear Repulsion | 3055.76645554 | Eh |
| Dispersion correction | -0.037749170 | Eh |
Report data
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