GENERAL INFO
| Title: | Silafluofen_CONF298_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415353 |
| 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 | C9 | 1.885123 |
| Si1 | C8 | 1.881354 |
| Si1 | C7 | 1.881937 |
| Si1 | C5 | 1.893948 |
| F2 | C21 | 1.342154 |
| O3 | C16 | 1.350402 |
| O3 | C22 | 1.423053 |
| O4 | C19 | 1.366627 |
| O4 | C24 | 1.373298 |
| C5 | H30 | 1.095582 |
| C5 | H31 | 1.095763 |
| C5 | C6 | 1.531690 |
| C6 | C10 | 1.527410 |
| C6 | H33 | 1.093150 |
| C6 | H32 | 1.094447 |
| C7 | C12 | 1.401462 |
| C7 | C11 | 1.392123 |
| C8 | H36 | 1.092041 |
| C8 | H35 | 1.091722 |
| C8 | H34 | 1.091785 |
| C9 | H39 | 1.091655 |
| C9 | H37 | 1.092331 |
| C9 | H38 | 1.092043 |
| C10 | H40 | 1.093647 |
| C10 | H41 | 1.094809 |
| C10 | C13 | 1.506964 |
| C11 | H42 | 1.084128 |
| C11 | C14 | 1.391971 |
| C12 | H43 | 1.085478 |
| C12 | C15 | 1.381791 |
| C13 | C18 | 1.393748 |
| C13 | C17 | 1.390880 |
| C14 | H44 | 1.081629 |
| C14 | C16 | 1.391272 |
| C15 | C16 | 1.397422 |
| C15 | H45 | 1.083367 |
| C17 | H46 | 1.083081 |
| C17 | C19 | 1.388114 |
| C18 | H47 | 1.082605 |
| C18 | C20 | 1.385945 |
| C19 | C21 | 1.385571 |
| C20 | H48 | 1.082457 |
| C20 | C21 | 1.378530 |
| C22 | H50 | 1.094715 |
| C22 | C23 | 1.508305 |
| C22 | H49 | 1.094913 |
| C23 | H52 | 1.090210 |
| C23 | H51 | 1.089632 |
| C23 | H53 | 1.090173 |
| C24 | C25 | 1.389575 |
| C24 | C26 | 1.387369 |
| C25 | C27 | 1.387778 |
| C25 | H54 | 1.083159 |
| C26 | C28 | 1.387420 |
| C26 | H55 | 1.082536 |
| C27 | H56 | 1.082166 |
| C27 | C29 | 1.388513 |
| C28 | H57 | 1.082059 |
| C28 | C29 | 1.388207 |
| C29 | H58 | 1.081664 |
Solvation input
| CPCM Dielectric | -0.02980947Eh |
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 | -1510.05225772 | Eh |
| Nuclear Repulsion | 2993.70895382 | Eh |
| Electronic Energy | -4503.76121154 | Eh |
| One Electron Energy | -8018.01982875 | Eh |
| Two Electron Energy | 3514.25861722 | Eh |
| Potential Energy | -3013.94738274 | Eh |
| Kinetic Energy | 1503.89512501 | Eh |
| Virial Ratio | 2.00409412 | |
| Dispersion correction | -0.034947659 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.43480 | 23.52420 | -1.91060 |
| y | 12.75118 | -12.67327 | 0.07791 |
| z | 4.72208 | -4.38421 | 0.33787 |
| μ [Debye] | 4.93568 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05225772 | Eh |
| Final Single Point Energy | -1510.08720538 | |
| CPCM Dielectric | -0.02980947 | Eh |
| Nuclear Repulsion | 2993.70895382 | Eh |
| Dispersion correction | -0.034947659 | Eh |
Report data
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