GENERAL INFO
| Title: | Silafluofen_CONF94_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404306 |
| 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 | C8 | 1.882881 |
| Si1 | C9 | 1.883896 |
| Si1 | C7 | 1.883208 |
| Si1 | C5 | 1.893483 |
| F2 | C21 | 1.340976 |
| O3 | C22 | 1.423346 |
| O3 | C16 | 1.349408 |
| O4 | C24 | 1.372248 |
| O4 | C19 | 1.367185 |
| C5 | H30 | 1.094431 |
| C5 | C6 | 1.530391 |
| C5 | H31 | 1.096539 |
| C6 | H33 | 1.094405 |
| C6 | C10 | 1.534023 |
| C6 | H32 | 1.094177 |
| C7 | C12 | 1.394539 |
| C7 | C11 | 1.400219 |
| C8 | H35 | 1.091644 |
| C8 | H34 | 1.092141 |
| C8 | H36 | 1.092155 |
| C9 | H38 | 1.091695 |
| C9 | H39 | 1.092142 |
| C9 | H37 | 1.092208 |
| C10 | H41 | 1.090791 |
| C10 | C13 | 1.502030 |
| C10 | H40 | 1.092488 |
| C11 | C14 | 1.381915 |
| C11 | H42 | 1.084300 |
| C12 | H43 | 1.084607 |
| C12 | C15 | 1.391264 |
| C13 | C18 | 1.393373 |
| C13 | C17 | 1.390542 |
| C14 | H44 | 1.083336 |
| C14 | C16 | 1.396175 |
| C15 | H45 | 1.082332 |
| C15 | C16 | 1.393129 |
| C17 | C19 | 1.387060 |
| C17 | H46 | 1.084101 |
| C18 | H47 | 1.082967 |
| C18 | C20 | 1.386416 |
| C19 | C21 | 1.385640 |
| C20 | H48 | 1.082372 |
| C20 | C21 | 1.379417 |
| C22 | H50 | 1.095001 |
| C22 | H49 | 1.093717 |
| C22 | C23 | 1.507947 |
| C23 | H53 | 1.089718 |
| C23 | H51 | 1.090211 |
| C23 | H52 | 1.090308 |
| C24 | C25 | 1.388666 |
| C24 | C26 | 1.389272 |
| C25 | C27 | 1.387320 |
| C25 | H54 | 1.082683 |
| C26 | H55 | 1.082272 |
| C26 | C28 | 1.388079 |
| C27 | H56 | 1.082135 |
| C27 | C29 | 1.388397 |
| C28 | H57 | 1.082146 |
| C28 | C29 | 1.388210 |
| C29 | H58 | 1.081826 |
Solvation input
| CPCM Dielectric | -0.02556495Eh |
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 | -1510.05198308 | Eh |
| Nuclear Repulsion | 2967.68415586 | Eh |
| Electronic Energy | -4477.73613894 | Eh |
| One Electron Energy | -7965.46729951 | Eh |
| Two Electron Energy | 3487.73116058 | Eh |
| Potential Energy | -3013.96182758 | Eh |
| Kinetic Energy | 1503.90984450 | Eh |
| Virial Ratio | 2.00408411 | |
| Dispersion correction | -0.033840660 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.03950 | 12.03522 | -0.00428 |
| y | 27.46315 | -26.54741 | 0.91574 |
| z | -1.05620 | 0.66135 | -0.39485 |
| μ [Debye] | 2.53480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.05198308 | Eh |
| Final Single Point Energy | -1510.08582374 | |
| CPCM Dielectric | -0.02556495 | Eh |
| Nuclear Repulsion | 2967.68415586 | Eh |
| Dispersion correction | -0.033840660 | Eh |
Report data
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