GENERAL INFO
| Title: | Silafluofen_CONF159_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415701 |
| 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 | 1.885662 |
| Si1 | C9 | 1.885487 |
| Si1 | C7 | 1.878177 |
| Si1 | C5 | 1.894959 |
| F2 | C21 | 1.335438 |
| O3 | C16 | 1.346149 |
| O3 | C22 | 1.410684 |
| O4 | C24 | 1.365970 |
| O4 | C19 | 1.358597 |
| C5 | C6 | 1.533090 |
| C5 | H30 | 1.095430 |
| C5 | H31 | 1.095272 |
| C6 | H33 | 1.095336 |
| C6 | H32 | 1.093756 |
| C6 | C10 | 1.530259 |
| C7 | C12 | 1.392000 |
| C7 | C11 | 1.400295 |
| C8 | H34 | 1.091420 |
| C8 | H35 | 1.090763 |
| C8 | H36 | 1.091287 |
| C9 | H38 | 1.091353 |
| C9 | H39 | 1.091313 |
| C9 | H37 | 1.090684 |
| C10 | H41 | 1.091931 |
| C10 | H40 | 1.093815 |
| C10 | C13 | 1.501560 |
| C11 | H42 | 1.084273 |
| C11 | C14 | 1.381552 |
| C12 | H43 | 1.084251 |
| C12 | C15 | 1.389009 |
| C13 | C17 | 1.390818 |
| C13 | C18 | 1.389793 |
| C14 | C16 | 1.396104 |
| C14 | H44 | 1.083007 |
| C15 | C16 | 1.391685 |
| C15 | H45 | 1.081464 |
| C17 | C19 | 1.387241 |
| C17 | H46 | 1.084206 |
| C18 | C20 | 1.386839 |
| C18 | H47 | 1.082852 |
| C19 | C21 | 1.389683 |
| C20 | H48 | 1.081925 |
| C20 | C21 | 1.378178 |
| C22 | H49 | 1.096864 |
| C22 | C23 | 1.511061 |
| C22 | H50 | 1.096912 |
| C23 | H52 | 1.089695 |
| C23 | H51 | 1.089968 |
| C23 | H53 | 1.089456 |
| C24 | C25 | 1.386103 |
| C24 | C26 | 1.390156 |
| C25 | C27 | 1.388164 |
| C25 | H54 | 1.082046 |
| C26 | C28 | 1.384416 |
| C26 | H55 | 1.082330 |
| C27 | C29 | 1.386112 |
| C27 | H56 | 1.082167 |
| C28 | H57 | 1.081421 |
| C28 | C29 | 1.387776 |
| C29 | H58 | 1.081302 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04803099 | Eh |
| Nuclear Repulsion | 2930.57145277 | Eh |
| Electronic Energy | -4440.61948376 | Eh |
| One Electron Energy | -7890.52098581 | Eh |
| Two Electron Energy | 3449.90150205 | Eh |
| Potential Energy | -3014.00224220 | Eh |
| Kinetic Energy | 1503.95421121 | Eh |
| Virial Ratio | 2.00405187 | |
| Dispersion correction | -0.032993103 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.50616 | 17.18274 | -0.32342 |
| y | 32.38090 | -30.93786 | 1.44303 |
| z | -1.99583 | 1.34302 | -0.65281 |
| μ [Debye] | 4.10884 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04803099 | Eh |
| Final Single Point Energy | -1510.08102409 | |
| Nuclear Repulsion | 2930.57145277 | Eh |
| Dispersion correction | -0.032993103 | Eh |
Report data
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