GENERAL INFO
| Title: | Silafluofen_CONF43_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444807 |
| 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 | 1.885480 |
| Si1 | C7 | 1.879068 |
| Si1 | C9 | 1.886316 |
| Si1 | C5 | 1.905399 |
| F2 | C21 | 1.333780 |
| O3 | C16 | 1.340779 |
| O3 | C22 | 1.414915 |
| O4 | C19 | 1.363724 |
| O4 | C24 | 1.364156 |
| C5 | H30 | 1.094789 |
| C5 | C6 | 1.528675 |
| C5 | H31 | 1.095887 |
| C6 | H33 | 1.093205 |
| C6 | H32 | 1.094488 |
| C6 | C10 | 1.530154 |
| C7 | C12 | 1.391542 |
| C7 | C11 | 1.400805 |
| C8 | H34 | 1.091386 |
| C8 | H35 | 1.090579 |
| C8 | H36 | 1.091611 |
| C9 | H37 | 1.090847 |
| C9 | H39 | 1.091185 |
| C9 | H38 | 1.091483 |
| C10 | C13 | 1.501285 |
| C10 | H41 | 1.092764 |
| C10 | H40 | 1.093848 |
| C11 | H42 | 1.084843 |
| C11 | C14 | 1.379575 |
| C12 | H43 | 1.084737 |
| C12 | C15 | 1.390943 |
| C13 | C18 | 1.390466 |
| C13 | C17 | 1.391434 |
| C14 | C16 | 1.397173 |
| C14 | H44 | 1.082605 |
| C15 | H45 | 1.081403 |
| C15 | C16 | 1.392426 |
| C17 | H46 | 1.084037 |
| C17 | C19 | 1.383675 |
| C18 | H47 | 1.083129 |
| C18 | C20 | 1.387085 |
| C19 | C21 | 1.387692 |
| C20 | H48 | 1.081856 |
| C20 | C21 | 1.379412 |
| C22 | C23 | 1.510150 |
| C22 | H50 | 1.095950 |
| C22 | H49 | 1.096635 |
| C23 | H51 | 1.089801 |
| C23 | H52 | 1.088196 |
| C23 | H53 | 1.089823 |
| C24 | C25 | 1.390297 |
| C24 | C26 | 1.388510 |
| C25 | H54 | 1.082085 |
| C25 | C27 | 1.384203 |
| C26 | C28 | 1.387744 |
| C26 | H55 | 1.081673 |
| C27 | H56 | 1.082206 |
| C27 | C29 | 1.388401 |
| C28 | C29 | 1.384972 |
| C28 | H57 | 1.081658 |
| C29 | H58 | 1.081637 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04835052 | Eh |
| Nuclear Repulsion | 2975.25370848 | Eh |
| Electronic Energy | -4485.30205900 | Eh |
| One Electron Energy | -7979.76702886 | Eh |
| Two Electron Energy | 3494.46496986 | Eh |
| Potential Energy | -3014.00640070 | Eh |
| Kinetic Energy | 1503.95805018 | Eh |
| Virial Ratio | 2.00404951 | |
| Dispersion correction | -0.034972209 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.16228 | 18.73511 | -0.42717 |
| y | 23.62472 | -23.26216 | 0.36256 |
| z | 5.85554 | -5.74904 | 0.10650 |
| μ [Debye] | 1.44964 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04835052 | Eh |
| Final Single Point Energy | -1510.08332273 | |
| Nuclear Repulsion | 2975.25370848 | Eh |
| Dispersion correction | -0.034972209 | Eh |
Report data
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