GENERAL INFO
| Title: | Silafluofen_CONF23_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415372 |
| 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 | 1.881543 |
| Si1 | C7 | 1.885915 |
| Si1 | C8 | 1.883297 |
| Si1 | C5 | 1.888465 |
| F2 | C21 | 1.341562 |
| O3 | C22 | 1.424623 |
| O3 | C16 | 1.349075 |
| O4 | C19 | 1.361784 |
| O4 | C24 | 1.370282 |
| C5 | H31 | 1.094075 |
| C5 | H30 | 1.095548 |
| C5 | C6 | 1.533065 |
| C6 | C10 | 1.535917 |
| C6 | H33 | 1.092305 |
| C6 | H32 | 1.096267 |
| C7 | C12 | 1.394183 |
| C7 | C11 | 1.401432 |
| C8 | H35 | 1.092245 |
| C8 | H36 | 1.091941 |
| C8 | H34 | 1.092292 |
| C9 | H39 | 1.092049 |
| C9 | H38 | 1.092315 |
| C9 | H37 | 1.091714 |
| C10 | H41 | 1.092771 |
| C10 | C13 | 1.502821 |
| C10 | H40 | 1.092501 |
| C11 | H42 | 1.084887 |
| C11 | C14 | 1.382385 |
| C12 | H43 | 1.084404 |
| C12 | C15 | 1.391240 |
| C13 | C17 | 1.395820 |
| C13 | C18 | 1.388952 |
| C14 | H44 | 1.083401 |
| C14 | C16 | 1.395433 |
| C15 | H45 | 1.081761 |
| C15 | C16 | 1.391946 |
| C17 | H46 | 1.082713 |
| C17 | C19 | 1.384462 |
| C18 | C20 | 1.390695 |
| C18 | H47 | 1.082454 |
| C19 | C21 | 1.391842 |
| C20 | H48 | 1.082483 |
| C20 | C21 | 1.374567 |
| C22 | C23 | 1.507648 |
| C22 | H49 | 1.094625 |
| C22 | H50 | 1.093844 |
| C23 | H51 | 1.089677 |
| C23 | H52 | 1.090345 |
| C23 | H53 | 1.090692 |
| C24 | C26 | 1.391287 |
| C24 | C25 | 1.388622 |
| C25 | C27 | 1.389501 |
| C25 | H54 | 1.080820 |
| C26 | C28 | 1.385558 |
| C26 | H55 | 1.082766 |
| C27 | H56 | 1.082182 |
| C27 | C29 | 1.386364 |
| C28 | H57 | 1.082038 |
| C28 | C29 | 1.389262 |
| C29 | H58 | 1.081625 |
Solvation input
| CPCM Dielectric | -0.02684858Eh |
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 | -1510.05128112 | Eh |
| Nuclear Repulsion | 3070.52284642 | Eh |
| Electronic Energy | -4580.57412754 | Eh |
| One Electron Energy | -8171.88399036 | Eh |
| Two Electron Energy | 3591.30986283 | Eh |
| Potential Energy | -3013.95820850 | Eh |
| Kinetic Energy | 1503.90692738 | Eh |
| Virial Ratio | 2.00408559 | |
| Dispersion correction | -0.038095447 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.98831 | 15.19201 | -0.79629 |
| y | 20.58615 | -19.51146 | 1.07469 |
| z | -7.80091 | 6.50375 | -1.29717 |
| μ [Debye] | 4.73600 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05128112 | Eh |
| Final Single Point Energy | -1510.08937657 | |
| CPCM Dielectric | -0.02684858 | Eh |
| Nuclear Repulsion | 3070.52284642 | Eh |
| Dispersion correction | -0.038095447 | Eh |
Report data
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