GENERAL INFO
| Title: | Silafluofen_CONF228_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444714 |
| 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 | 1.883810 |
| Si1 | C8 | 1.883595 |
| Si1 | C9 | 1.881711 |
| Si1 | C5 | 1.889148 |
| F2 | C21 | 1.340994 |
| O3 | C22 | 1.422132 |
| O3 | C16 | 1.345981 |
| O4 | C24 | 1.366620 |
| O4 | C19 | 1.360952 |
| C5 | H31 | 1.096151 |
| C5 | H30 | 1.095801 |
| C5 | C6 | 1.527314 |
| C6 | H32 | 1.093422 |
| C6 | C10 | 1.530591 |
| C6 | H33 | 1.093840 |
| C7 | C11 | 1.395058 |
| C7 | C12 | 1.398627 |
| C8 | H36 | 1.092506 |
| C8 | H34 | 1.092287 |
| C8 | H35 | 1.092584 |
| C9 | H37 | 1.091913 |
| C9 | H39 | 1.092104 |
| C9 | H38 | 1.092704 |
| C10 | C13 | 1.505869 |
| C10 | H41 | 1.094622 |
| C10 | H40 | 1.092740 |
| C11 | H42 | 1.085356 |
| C11 | C14 | 1.389200 |
| C12 | H43 | 1.084321 |
| C12 | C15 | 1.383678 |
| C13 | C18 | 1.390367 |
| C13 | C17 | 1.394925 |
| C14 | C16 | 1.393662 |
| C14 | H44 | 1.082243 |
| C15 | H45 | 1.083589 |
| C15 | C16 | 1.395424 |
| C17 | H46 | 1.084111 |
| C17 | C19 | 1.386239 |
| C18 | C20 | 1.388626 |
| C18 | H47 | 1.082796 |
| C19 | C21 | 1.389662 |
| C20 | H48 | 1.082599 |
| C20 | C21 | 1.376044 |
| C22 | H50 | 1.095297 |
| C22 | C23 | 1.508030 |
| C22 | H49 | 1.095112 |
| C23 | H53 | 1.090484 |
| C23 | H51 | 1.090598 |
| C23 | H52 | 1.090599 |
| C24 | C25 | 1.389571 |
| C24 | C26 | 1.389297 |
| C25 | C27 | 1.386762 |
| C25 | H54 | 1.083019 |
| C26 | C28 | 1.388359 |
| C26 | H55 | 1.082473 |
| C27 | H56 | 1.082806 |
| C27 | C29 | 1.388578 |
| C28 | C29 | 1.387840 |
| C28 | H57 | 1.082465 |
| C29 | H58 | 1.082030 |
Solvation input
| CPCM Dielectric | -0.02281323Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.07028531 | Eh |
| Nuclear Repulsion | 2903.61737054 | Eh |
| Electronic Energy | -4413.68765586 | Eh |
| One Electron Energy | -7836.94998045 | Eh |
| Two Electron Energy | 3423.26232460 | Eh |
| Potential Energy | -3013.97581111 | Eh |
| Kinetic Energy | 1503.90552579 | Eh |
| Virial Ratio | 2.00409917 | |
| Dispersion correction | -0.031604403 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.99438 | 12.89289 | -0.10149 |
| y | 25.50423 | -25.24191 | 0.26232 |
| z | -3.83564 | 2.82096 | -1.01468 |
| μ [Debye] | 2.67637 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07028531 | Eh |
| Final Single Point Energy | -1510.10188972 | |
| CPCM Dielectric | -0.02281323 | Eh |
| Nuclear Repulsion | 2903.61737054 | Eh |
| Dispersion correction | -0.031604403 | Eh |
Report data
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