GENERAL INFO
| Title: | Silafluofen_CONF66_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404677 |
| 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 | 1.879245 |
| Si1 | C9 | 1.885572 |
| Si1 | C8 | 1.886734 |
| Si1 | C5 | 1.907596 |
| F2 | C21 | 1.333934 |
| O3 | C22 | 1.416229 |
| O3 | C16 | 1.341464 |
| O4 | C24 | 1.360691 |
| O4 | C19 | 1.364465 |
| C5 | H31 | 1.094649 |
| C5 | C6 | 1.528549 |
| C5 | H30 | 1.095762 |
| C6 | H32 | 1.092843 |
| C6 | H33 | 1.094457 |
| C6 | C10 | 1.530275 |
| C7 | C11 | 1.398109 |
| C7 | C12 | 1.393951 |
| C8 | H35 | 1.091284 |
| C8 | H36 | 1.091393 |
| C8 | H34 | 1.091062 |
| C9 | H37 | 1.091468 |
| C9 | H39 | 1.090701 |
| C9 | H38 | 1.091583 |
| C10 | C13 | 1.501123 |
| C10 | H40 | 1.092692 |
| C10 | H41 | 1.093421 |
| C11 | H42 | 1.083939 |
| C11 | C14 | 1.382179 |
| C12 | H43 | 1.085399 |
| C12 | C15 | 1.387984 |
| C13 | C17 | 1.393230 |
| C13 | C18 | 1.389342 |
| C14 | C16 | 1.396023 |
| C14 | H44 | 1.082483 |
| C15 | H45 | 1.081206 |
| C15 | C16 | 1.394677 |
| C17 | H46 | 1.084609 |
| C17 | C19 | 1.382871 |
| C18 | C20 | 1.387860 |
| C18 | H47 | 1.082991 |
| C19 | C21 | 1.388326 |
| C20 | H48 | 1.081863 |
| C20 | C21 | 1.378583 |
| C22 | C23 | 1.516854 |
| C22 | H50 | 1.089538 |
| C22 | H49 | 1.094063 |
| C23 | H53 | 1.089784 |
| C23 | H51 | 1.090496 |
| C23 | H52 | 1.089929 |
| C24 | C25 | 1.390610 |
| C24 | C26 | 1.389562 |
| C25 | H54 | 1.081927 |
| C25 | C27 | 1.383580 |
| C26 | C28 | 1.388886 |
| C26 | H55 | 1.081809 |
| C27 | H56 | 1.082200 |
| C27 | C29 | 1.389026 |
| C28 | H57 | 1.082303 |
| C28 | C29 | 1.385478 |
| C29 | H58 | 1.081466 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.04728622 | Eh |
| Nuclear Repulsion | 2996.49743644 | Eh |
| Electronic Energy | -4506.54472266 | Eh |
| One Electron Energy | -8022.28328365 | Eh |
| Two Electron Energy | 3515.73856100 | Eh |
| Potential Energy | -3014.00449377 | Eh |
| Kinetic Energy | 1503.95720755 | Eh |
| Virial Ratio | 2.00404937 | |
| Dispersion correction | -0.035394000 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.00535 | 20.63260 | -0.37275 |
| y | 26.68756 | -26.13702 | 0.55053 |
| z | -3.89634 | 3.25525 | -0.64109 |
| μ [Debye] | 2.34759 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.04728622 | Eh |
| Final Single Point Energy | -1510.08268022 | |
| Nuclear Repulsion | 2996.49743644 | Eh |
| Dispersion correction | -0.035394000 | Eh |
Report data
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