GENERAL INFO
| Title: | Silafluofen_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/415426 |
| 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 | 1.883848 |
| Si1 | C9 | 1.882117 |
| Si1 | C7 | 1.884379 |
| Si1 | C5 | 1.908418 |
| F2 | C21 | 1.340365 |
| O3 | C22 | 1.422770 |
| O3 | C16 | 1.346905 |
| O4 | C24 | 1.368220 |
| O4 | C19 | 1.363515 |
| C5 | H30 | 1.095005 |
| C5 | H31 | 1.096074 |
| C5 | C6 | 1.528218 |
| C6 | H32 | 1.094678 |
| C6 | H33 | 1.093534 |
| C6 | C10 | 1.531070 |
| C7 | C11 | 1.394159 |
| C7 | C12 | 1.400378 |
| C8 | H34 | 1.092452 |
| C8 | H35 | 1.092070 |
| C8 | H36 | 1.092669 |
| C9 | H37 | 1.092231 |
| C9 | H39 | 1.092007 |
| C9 | H38 | 1.092818 |
| C10 | H41 | 1.093794 |
| C10 | H40 | 1.092698 |
| C10 | C13 | 1.503891 |
| C11 | H42 | 1.084200 |
| C11 | C14 | 1.389634 |
| C12 | H43 | 1.084953 |
| C12 | C15 | 1.383667 |
| C13 | C17 | 1.393663 |
| C13 | C18 | 1.390627 |
| C14 | C16 | 1.392520 |
| C14 | H44 | 1.081767 |
| C15 | H45 | 1.083931 |
| C15 | C16 | 1.397395 |
| C17 | H46 | 1.084491 |
| C17 | C19 | 1.384226 |
| C18 | C20 | 1.389794 |
| C18 | H47 | 1.082942 |
| C19 | C21 | 1.387893 |
| C20 | C21 | 1.377881 |
| C20 | H48 | 1.082601 |
| C22 | H49 | 1.090148 |
| C22 | H50 | 1.094199 |
| C22 | C23 | 1.514277 |
| C23 | H52 | 1.091021 |
| C23 | H53 | 1.089929 |
| C23 | H51 | 1.090340 |
| C24 | C26 | 1.389152 |
| C24 | C25 | 1.389981 |
| C25 | C27 | 1.388396 |
| C25 | H54 | 1.082129 |
| C26 | H55 | 1.082649 |
| C26 | C28 | 1.385899 |
| C27 | C29 | 1.387494 |
| C27 | H56 | 1.082583 |
| C28 | H57 | 1.082384 |
| C28 | C29 | 1.388738 |
| C29 | H58 | 1.081996 |
Solvation input
| CPCM Dielectric | -0.02248115Eh |
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 | -1510.06588993 | Eh |
| Nuclear Repulsion | 3037.64009614 | Eh |
| Electronic Energy | -4547.70598606 | Eh |
| One Electron Energy | -8105.78532493 | Eh |
| Two Electron Energy | 3558.07933887 | Eh |
| Potential Energy | -3013.96643924 | Eh |
| Kinetic Energy | 1503.90054932 | Eh |
| Virial Ratio | 2.00409957 | |
| Dispersion correction | -0.036820737 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.59200 | 22.41748 | -1.17452 |
| y | 19.22042 | -18.90200 | 0.31841 |
| z | -3.12186 | 2.74832 | -0.37354 |
| μ [Debye] | 3.23560 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06588993 | Eh |
| Final Single Point Energy | -1510.10271066 | |
| CPCM Dielectric | -0.02248115 | Eh |
| Nuclear Repulsion | 3037.64009614 | Eh |
| Dispersion correction | -0.036820737 | Eh |
Report data
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