GENERAL INFO
| Title: | Silafluofen_CONF210_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408879 |
| 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 | 1.877149 |
| Si1 | C9 | 1.886020 |
| Si1 | C8 | 1.884608 |
| Si1 | C5 | 1.897541 |
| F2 | C21 | 1.333554 |
| O3 | C22 | 1.415298 |
| O3 | C16 | 1.339958 |
| O4 | C24 | 1.360466 |
| O4 | C19 | 1.365036 |
| C5 | H31 | 1.095015 |
| C5 | H30 | 1.094912 |
| C5 | C6 | 1.534696 |
| C6 | H32 | 1.095389 |
| C6 | H33 | 1.093821 |
| C6 | C10 | 1.531190 |
| C7 | C11 | 1.391629 |
| C7 | C12 | 1.400678 |
| C8 | H34 | 1.090664 |
| C8 | H36 | 1.091329 |
| C8 | H35 | 1.091376 |
| C9 | H38 | 1.091536 |
| C9 | H37 | 1.090899 |
| C9 | H39 | 1.091197 |
| C10 | H40 | 1.091708 |
| C10 | H41 | 1.093750 |
| C10 | C13 | 1.501538 |
| C11 | H42 | 1.083993 |
| C11 | C14 | 1.391376 |
| C12 | H43 | 1.084616 |
| C12 | C15 | 1.379021 |
| C13 | C18 | 1.390581 |
| C13 | C17 | 1.391658 |
| C14 | H44 | 1.081756 |
| C14 | C16 | 1.391888 |
| C15 | H45 | 1.082479 |
| C15 | C16 | 1.397661 |
| C17 | H46 | 1.084277 |
| C17 | C19 | 1.383751 |
| C18 | C20 | 1.387333 |
| C18 | H47 | 1.083073 |
| C19 | C21 | 1.387231 |
| C20 | C21 | 1.379574 |
| C20 | H48 | 1.081914 |
| C22 | C23 | 1.510079 |
| C22 | H50 | 1.095719 |
| C22 | H49 | 1.096818 |
| C23 | H51 | 1.089908 |
| C23 | H52 | 1.089014 |
| C23 | H53 | 1.089447 |
| C24 | C25 | 1.391755 |
| C24 | C26 | 1.389221 |
| C25 | H54 | 1.082130 |
| C25 | C27 | 1.383933 |
| C26 | C28 | 1.388665 |
| C26 | H55 | 1.081458 |
| C27 | C29 | 1.388774 |
| C27 | H56 | 1.082206 |
| C28 | C29 | 1.385081 |
| C28 | H57 | 1.082139 |
| C29 | H58 | 1.081435 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04998577 | Eh |
| Nuclear Repulsion | 2946.03344305 | Eh |
| Electronic Energy | -4456.08342883 | Eh |
| One Electron Energy | -7921.24855630 | Eh |
| Two Electron Energy | 3465.16512747 | Eh |
| Potential Energy | -3014.00573522 | Eh |
| Kinetic Energy | 1503.95574945 | Eh |
| Virial Ratio | 2.00405214 | |
| Dispersion correction | -0.033757995 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.75745 | 17.56048 | -0.19697 |
| y | 22.68909 | -22.38041 | 0.30868 |
| z | 8.26513 | -7.93534 | 0.32979 |
| μ [Debye] | 1.25258 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04998577 | Eh |
| Final Single Point Energy | -1510.08374377 | |
| Nuclear Repulsion | 2946.03344305 | Eh |
| Dispersion correction | -0.033757995 | Eh |
Report data
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