GENERAL INFO
| Title: | Silafluofen_CONF187_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444848 |
| 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 | 1.877101 |
| Si1 | C9 | 1.884346 |
| Si1 | C5 | 1.889874 |
| Si1 | C8 | 1.884527 |
| F2 | C21 | 1.338825 |
| O3 | C16 | 1.345968 |
| O3 | C22 | 1.413191 |
| O4 | C19 | 1.361306 |
| O4 | C24 | 1.365395 |
| C5 | H30 | 1.095696 |
| C5 | H31 | 1.093496 |
| C5 | C6 | 1.533789 |
| C6 | H33 | 1.092549 |
| C6 | C10 | 1.534172 |
| C6 | H32 | 1.095483 |
| C7 | C12 | 1.393319 |
| C7 | C11 | 1.397540 |
| C8 | H34 | 1.091346 |
| C8 | H35 | 1.090692 |
| C8 | H36 | 1.091314 |
| C9 | H38 | 1.091297 |
| C9 | H39 | 1.091107 |
| C9 | H37 | 1.091219 |
| C10 | H41 | 1.093422 |
| C10 | H40 | 1.092878 |
| C10 | C13 | 1.503800 |
| C11 | C14 | 1.382039 |
| C11 | H42 | 1.084084 |
| C12 | H43 | 1.084982 |
| C12 | C15 | 1.386954 |
| C13 | C17 | 1.390223 |
| C13 | C18 | 1.391977 |
| C14 | H44 | 1.082644 |
| C14 | C16 | 1.394292 |
| C15 | H45 | 1.081281 |
| C15 | C16 | 1.392094 |
| C17 | C19 | 1.386788 |
| C17 | H46 | 1.083464 |
| C18 | H47 | 1.082773 |
| C18 | C20 | 1.384192 |
| C19 | C21 | 1.386635 |
| C20 | H48 | 1.081769 |
| C20 | C21 | 1.378340 |
| C22 | C23 | 1.510511 |
| C22 | H50 | 1.096637 |
| C22 | H49 | 1.096175 |
| C23 | H53 | 1.089382 |
| C23 | H51 | 1.089683 |
| C23 | H52 | 1.089480 |
| C24 | C26 | 1.387589 |
| C24 | C25 | 1.388543 |
| C25 | C27 | 1.384196 |
| C25 | H54 | 1.082058 |
| C26 | C28 | 1.387422 |
| C26 | H55 | 1.082284 |
| C27 | H56 | 1.082068 |
| C27 | C29 | 1.387841 |
| C28 | C29 | 1.385502 |
| C28 | H57 | 1.082029 |
| C29 | H58 | 1.081371 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04858982 | Eh |
| Nuclear Repulsion | 2939.24740100 | Eh |
| Electronic Energy | -4449.29599082 | Eh |
| One Electron Energy | -7908.00321854 | Eh |
| Two Electron Energy | 3458.70722772 | Eh |
| Potential Energy | -3014.01506829 | Eh |
| Kinetic Energy | 1503.96647847 | Eh |
| Virial Ratio | 2.00404405 | |
| Dispersion correction | -0.032733209 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.86116 | 19.77246 | -0.08869 |
| y | 6.08658 | -6.04931 | 0.03727 |
| z | 5.98887 | -6.35090 | -0.36202 |
| μ [Debye] | 0.95213 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04858982 | Eh |
| Final Single Point Energy | -1510.08132303 | |
| Nuclear Repulsion | 2939.247401 | Eh |
| Dispersion correction | -0.032733209 | Eh |
Report data
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