GENERAL INFO
| Title: | Silafluofen_CONF13_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408574 |
| 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 | 1.882620 |
| Si1 | C8 | 1.884878 |
| Si1 | C9 | 1.881770 |
| Si1 | C5 | 1.897828 |
| F2 | C21 | 1.341100 |
| O3 | C16 | 1.350374 |
| O3 | C22 | 1.424547 |
| O4 | C24 | 1.371648 |
| O4 | C19 | 1.368687 |
| C5 | C6 | 1.528311 |
| C5 | H30 | 1.095811 |
| C5 | H31 | 1.095331 |
| C6 | H33 | 1.094297 |
| C6 | H32 | 1.093270 |
| C6 | C10 | 1.528538 |
| C7 | C11 | 1.394508 |
| C7 | C12 | 1.398379 |
| C8 | H34 | 1.091456 |
| C8 | H35 | 1.091977 |
| C8 | H36 | 1.092098 |
| C9 | H39 | 1.091867 |
| C9 | H38 | 1.091807 |
| C9 | H37 | 1.091884 |
| C10 | C13 | 1.506098 |
| C10 | H41 | 1.092765 |
| C10 | H40 | 1.093933 |
| C11 | H42 | 1.084893 |
| C11 | C14 | 1.388586 |
| C12 | H43 | 1.084228 |
| C12 | C15 | 1.384724 |
| C13 | C17 | 1.392426 |
| C13 | C18 | 1.393592 |
| C14 | H44 | 1.080891 |
| C14 | C16 | 1.392778 |
| C15 | C16 | 1.396041 |
| C15 | H45 | 1.083391 |
| C17 | H46 | 1.083673 |
| C17 | C19 | 1.385041 |
| C18 | C20 | 1.387332 |
| C18 | H47 | 1.082747 |
| C19 | C21 | 1.386229 |
| C20 | C21 | 1.378255 |
| C20 | H48 | 1.082320 |
| C22 | H49 | 1.092802 |
| C22 | H50 | 1.094882 |
| C22 | C23 | 1.508029 |
| C23 | H51 | 1.090259 |
| C23 | H53 | 1.090324 |
| C23 | H52 | 1.089710 |
| C24 | C26 | 1.388012 |
| C24 | C25 | 1.388942 |
| C25 | C27 | 1.386468 |
| C25 | H54 | 1.082729 |
| C26 | C28 | 1.388715 |
| C26 | H55 | 1.082821 |
| C27 | H56 | 1.082102 |
| C27 | C29 | 1.389250 |
| C28 | C29 | 1.387605 |
| C28 | H57 | 1.082152 |
| C29 | H58 | 1.081597 |
Solvation input
| CPCM Dielectric | -0.02601805Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.05434219 | Eh |
| Nuclear Repulsion | 3030.43305542 | Eh |
| Electronic Energy | -4540.48739761 | Eh |
| One Electron Energy | -8091.66125068 | Eh |
| Two Electron Energy | 3551.17385307 | Eh |
| Potential Energy | -3013.97573818 | Eh |
| Kinetic Energy | 1503.92139599 | Eh |
| Virial Ratio | 2.00407797 | |
| Dispersion correction | -0.036604817 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.68274 | 17.04381 | -0.63894 |
| y | 17.43070 | -17.50736 | -0.07666 |
| z | 10.53374 | -9.53592 | 0.99782 |
| μ [Debye] | 3.01797 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05434219 | Eh |
| Final Single Point Energy | -1510.09094701 | |
| CPCM Dielectric | -0.02601805 | Eh |
| Nuclear Repulsion | 3030.43305542 | Eh |
| Dispersion correction | -0.036604817 | Eh |
Report data
This HTML file
