GENERAL INFO
| Title: | Silafluofen_CONF94_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/463559 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C25H29FO2Si |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C8 | 1.885343 |
| Si1 | C9 | 1.887279 |
| Si1 | C7 | 1.878057 |
| Si1 | C5 | 1.894892 |
| F2 | C21 | 1.334868 |
| O3 | C22 | 1.412340 |
| O3 | C16 | 1.344386 |
| O4 | C19 | 1.361516 |
| O4 | C24 | 1.361525 |
| C5 | H30 | 1.094149 |
| C5 | C6 | 1.531499 |
| C5 | H31 | 1.096105 |
| C6 | H33 | 1.094562 |
| C6 | H32 | 1.094746 |
| C6 | C10 | 1.534770 |
| C7 | C12 | 1.393447 |
| C7 | C11 | 1.399230 |
| C8 | H34 | 1.091296 |
| C8 | H35 | 1.090659 |
| C8 | H36 | 1.091257 |
| C9 | H39 | 1.091471 |
| C9 | H37 | 1.091277 |
| C9 | H38 | 1.090731 |
| C10 | H40 | 1.093584 |
| C10 | H41 | 1.091277 |
| C10 | C13 | 1.503513 |
| C11 | C14 | 1.380357 |
| C11 | H42 | 1.083993 |
| C12 | H43 | 1.084960 |
| C12 | C15 | 1.389436 |
| C13 | C18 | 1.392085 |
| C13 | C17 | 1.389503 |
| C14 | H44 | 1.082568 |
| C14 | C16 | 1.395353 |
| C15 | C16 | 1.392987 |
| C15 | H45 | 1.082293 |
| C17 | C19 | 1.388337 |
| C17 | H46 | 1.083752 |
| C18 | H47 | 1.083037 |
| C18 | C20 | 1.385116 |
| C19 | C21 | 1.386981 |
| C20 | H48 | 1.081869 |
| C20 | C21 | 1.380438 |
| C22 | H50 | 1.097019 |
| C22 | C23 | 1.510654 |
| C22 | H49 | 1.095406 |
| C23 | H53 | 1.089974 |
| C23 | H51 | 1.089407 |
| C23 | H52 | 1.089516 |
| C24 | C25 | 1.389108 |
| C24 | C26 | 1.389822 |
| C25 | H54 | 1.082037 |
| C25 | C27 | 1.385896 |
| C26 | H55 | 1.082043 |
| C26 | C28 | 1.386243 |
| C27 | C29 | 1.387505 |
| C27 | H56 | 1.082120 |
| C28 | C29 | 1.387580 |
| C28 | H57 | 1.082244 |
| C29 | H58 | 1.081935 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04849236 | Eh |
| Nuclear Repulsion | 2964.32417956 | Eh |
| Electronic Energy | -4474.37267192 | Eh |
| One Electron Energy | -7957.75710058 | Eh |
| Two Electron Energy | 3483.38442866 | Eh |
| Potential Energy | -3013.99523595 | Eh |
| Kinetic Energy | 1503.94674359 | Eh |
| Virial Ratio | 2.00405716 | |
| Dispersion correction | -0.033798920 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.21961 | 12.34528 | 0.12567 |
| y | 27.23599 | -26.56455 | 0.67144 |
| z | -1.43287 | 1.11185 | -0.32102 |
| μ [Debye] | 1.91848 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04849236 | Eh |
| Final Single Point Energy | -1510.08229128 | |
| Nuclear Repulsion | 2964.32417956 | Eh |
| Dispersion correction | -0.033798920 | Eh |
Report data
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