GENERAL INFO
| Title: | Silafluofen_CONF72_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415633 |
| 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 | C7 | 1.879742 |
| Si1 | C9 | 1.885583 |
| Si1 | C8 | 1.886635 |
| Si1 | C5 | 1.907307 |
| F2 | C21 | 1.334022 |
| O3 | C22 | 1.415100 |
| O3 | C16 | 1.340730 |
| O4 | C24 | 1.360291 |
| O4 | C19 | 1.364417 |
| C5 | H31 | 1.094536 |
| C5 | C6 | 1.528181 |
| C5 | H30 | 1.095766 |
| C6 | H32 | 1.092906 |
| C6 | H33 | 1.094392 |
| C6 | C10 | 1.529914 |
| C7 | C11 | 1.398792 |
| C7 | C12 | 1.393728 |
| C8 | H35 | 1.091222 |
| C8 | H36 | 1.091310 |
| C8 | H34 | 1.091085 |
| C9 | H37 | 1.091481 |
| C9 | H39 | 1.090637 |
| C9 | H38 | 1.091555 |
| C10 | C13 | 1.501121 |
| C10 | H40 | 1.092923 |
| C10 | H41 | 1.093376 |
| C11 | H42 | 1.083854 |
| C11 | C14 | 1.381881 |
| C12 | H43 | 1.085352 |
| C12 | C15 | 1.388346 |
| C13 | C17 | 1.393288 |
| C13 | C18 | 1.389171 |
| C14 | C16 | 1.395818 |
| C14 | H44 | 1.082400 |
| C15 | H45 | 1.081175 |
| C15 | C16 | 1.394028 |
| C17 | H46 | 1.084780 |
| C17 | C19 | 1.382746 |
| C18 | C20 | 1.387893 |
| C18 | H47 | 1.082929 |
| C19 | C21 | 1.388244 |
| C20 | H48 | 1.081754 |
| C20 | C21 | 1.378384 |
| C22 | C23 | 1.509637 |
| C22 | H50 | 1.095102 |
| C22 | H49 | 1.096914 |
| C23 | H52 | 1.089821 |
| C23 | H53 | 1.088996 |
| C23 | H51 | 1.089594 |
| C24 | C25 | 1.390425 |
| C24 | C26 | 1.389188 |
| C25 | H54 | 1.081922 |
| C25 | C27 | 1.383520 |
| C26 | H55 | 1.081660 |
| C26 | C28 | 1.388527 |
| C27 | C29 | 1.388753 |
| C27 | H56 | 1.082001 |
| C28 | C29 | 1.385301 |
| C28 | H57 | 1.082106 |
| C29 | H58 | 1.081289 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04993319 | Eh |
| Nuclear Repulsion | 2987.87662180 | Eh |
| Electronic Energy | -4497.92655499 | Eh |
| One Electron Energy | -8005.00881043 | Eh |
| Two Electron Energy | 3507.08225544 | Eh |
| Potential Energy | -3014.01281353 | Eh |
| Kinetic Energy | 1503.96288035 | Eh |
| Virial Ratio | 2.00404734 | |
| Dispersion correction | -0.035109273 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.39021 | 19.00124 | -0.38896 |
| y | 23.74190 | -23.28928 | 0.45262 |
| z | -2.69007 | 2.05037 | -0.63969 |
| μ [Debye] | 2.22370 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04993319 | Eh |
| Final Single Point Energy | -1510.08504246 | |
| Nuclear Repulsion | 2987.8766218 | Eh |
| Dispersion correction | -0.035109273 | Eh |
Report data
This HTML file
