GENERAL INFO
| Title: | Silafluofen_CONF359_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404709 |
| 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 | 1.877857 |
| Si1 | C8 | 1.884548 |
| Si1 | C9 | 1.885832 |
| Si1 | C5 | 1.889656 |
| F2 | C21 | 1.334362 |
| O3 | C16 | 1.345957 |
| O3 | C22 | 1.412126 |
| O4 | C24 | 1.367876 |
| O4 | C19 | 1.359782 |
| C5 | H31 | 1.094141 |
| C5 | C6 | 1.525986 |
| C5 | H30 | 1.096602 |
| C6 | C10 | 1.536833 |
| C6 | H32 | 1.094203 |
| C6 | H33 | 1.094403 |
| C7 | C11 | 1.390674 |
| C7 | C12 | 1.400162 |
| C8 | H36 | 1.091237 |
| C8 | H34 | 1.091171 |
| C8 | H35 | 1.091261 |
| C9 | H38 | 1.091356 |
| C9 | H37 | 1.090787 |
| C9 | H39 | 1.091555 |
| C10 | H41 | 1.093372 |
| C10 | C13 | 1.502582 |
| C10 | H40 | 1.092892 |
| C11 | H42 | 1.083963 |
| C11 | C14 | 1.391783 |
| C12 | H43 | 1.084702 |
| C12 | C15 | 1.378886 |
| C13 | C17 | 1.390161 |
| C13 | C18 | 1.391588 |
| C14 | H44 | 1.081618 |
| C14 | C16 | 1.391449 |
| C15 | C16 | 1.395930 |
| C15 | H45 | 1.082423 |
| C17 | H46 | 1.083856 |
| C17 | C19 | 1.387647 |
| C18 | H47 | 1.083032 |
| C18 | C20 | 1.386133 |
| C19 | C21 | 1.387272 |
| C20 | H48 | 1.081878 |
| C20 | C21 | 1.380365 |
| C22 | C23 | 1.510882 |
| C22 | H49 | 1.096795 |
| C22 | H50 | 1.096709 |
| C23 | H52 | 1.089641 |
| C23 | H51 | 1.089375 |
| C23 | H53 | 1.089502 |
| C24 | C26 | 1.387245 |
| C24 | C25 | 1.389663 |
| C25 | C27 | 1.385955 |
| C25 | H54 | 1.082483 |
| C26 | C28 | 1.387101 |
| C26 | H55 | 1.082023 |
| C27 | C29 | 1.387144 |
| C27 | H56 | 1.081919 |
| C28 | C29 | 1.387109 |
| C28 | H57 | 1.082188 |
| C29 | H58 | 1.081938 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04970257 | Eh |
| Nuclear Repulsion | 2901.66040740 | Eh |
| Electronic Energy | -4411.71010997 | Eh |
| One Electron Energy | -7832.58520893 | Eh |
| Two Electron Energy | 3420.87509896 | Eh |
| Potential Energy | -3014.00283820 | Eh |
| Kinetic Energy | 1503.95313563 | Eh |
| Virial Ratio | 2.00405369 | |
| Dispersion correction | -0.032184581 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.75349 | 13.23479 | -0.51870 |
| y | 30.48409 | -29.48445 | 0.99964 |
| z | 4.97015 | -4.63184 | 0.33831 |
| μ [Debye] | 2.98894 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04970257 | Eh |
| Final Single Point Energy | -1510.08188715 | |
| Nuclear Repulsion | 2901.6604074 | Eh |
| Dispersion correction | -0.032184581 | Eh |
Report data
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