GENERAL INFO
| Title: | Silafluofen_CONF81_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415628 |
| 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 | C8 | 1.886028 |
| Si1 | C9 | 1.885249 |
| Si1 | C7 | 1.876478 |
| Si1 | C5 | 1.892648 |
| F2 | C21 | 1.333675 |
| O3 | C22 | 1.413677 |
| O3 | C16 | 1.346364 |
| O4 | C24 | 1.360646 |
| O4 | C19 | 1.364369 |
| C5 | H30 | 1.096085 |
| C5 | H31 | 1.095619 |
| C5 | C6 | 1.526823 |
| C6 | H32 | 1.093880 |
| C6 | C10 | 1.530661 |
| C6 | H33 | 1.093521 |
| C7 | C12 | 1.394006 |
| C7 | C11 | 1.397461 |
| C8 | H35 | 1.091264 |
| C8 | H34 | 1.091393 |
| C8 | H36 | 1.090808 |
| C9 | H38 | 1.091395 |
| C9 | H39 | 1.091064 |
| C9 | H37 | 1.091208 |
| C10 | H41 | 1.094440 |
| C10 | C13 | 1.505442 |
| C10 | H40 | 1.093187 |
| C11 | C14 | 1.381934 |
| C11 | H42 | 1.083971 |
| C12 | H43 | 1.085116 |
| C12 | C15 | 1.387497 |
| C13 | C18 | 1.390141 |
| C13 | C17 | 1.393388 |
| C14 | H44 | 1.082535 |
| C14 | C16 | 1.394731 |
| C15 | H45 | 1.081919 |
| C15 | C16 | 1.392943 |
| C17 | C19 | 1.383623 |
| C17 | H46 | 1.083962 |
| C18 | C20 | 1.387950 |
| C18 | H47 | 1.082680 |
| C19 | C21 | 1.388470 |
| C20 | H48 | 1.082008 |
| C20 | C21 | 1.378052 |
| C22 | H49 | 1.090570 |
| C22 | H50 | 1.095272 |
| C22 | C23 | 1.516938 |
| C23 | H51 | 1.090676 |
| C23 | H53 | 1.089412 |
| C23 | H52 | 1.089704 |
| C24 | C26 | 1.391475 |
| C24 | C25 | 1.389180 |
| C25 | H54 | 1.082086 |
| C25 | C27 | 1.388846 |
| C26 | C28 | 1.384063 |
| C26 | H55 | 1.082101 |
| C27 | H56 | 1.082006 |
| C27 | C29 | 1.385283 |
| C28 | H57 | 1.082538 |
| C28 | C29 | 1.389276 |
| C29 | H58 | 1.081418 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04958424 | Eh |
| Nuclear Repulsion | 2962.91547338 | Eh |
| Electronic Energy | -4472.96505762 | Eh |
| One Electron Energy | -7954.91067917 | Eh |
| Two Electron Energy | 3481.94562155 | Eh |
| Potential Energy | -3013.99221260 | Eh |
| Kinetic Energy | 1503.94262836 | Eh |
| Virial Ratio | 2.00406063 | |
| Dispersion correction | -0.034507912 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.33799 | 16.05259 | -0.28541 |
| y | 23.52123 | -23.48928 | 0.03195 |
| z | 5.45254 | -5.24770 | 0.20485 |
| μ [Debye] | 0.89664 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04958424 | Eh |
| Final Single Point Energy | -1510.08409215 | |
| Nuclear Repulsion | 2962.91547338 | Eh |
| Dispersion correction | -0.034507912 | Eh |
Report data
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