GENERAL INFO
| Title: | Silafluofen_CONF96_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404447 |
| 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 | 1.882672 |
| Si1 | C7 | 1.882286 |
| Si1 | C9 | 1.885126 |
| Si1 | C5 | 1.894704 |
| F2 | C21 | 1.339489 |
| O3 | C22 | 1.422870 |
| O3 | C16 | 1.346718 |
| O4 | C24 | 1.364885 |
| O4 | C19 | 1.365213 |
| C5 | H30 | 1.096489 |
| C5 | H31 | 1.095743 |
| C5 | C6 | 1.529679 |
| C6 | C10 | 1.530658 |
| C6 | H33 | 1.093826 |
| C6 | H32 | 1.094418 |
| C7 | C11 | 1.400344 |
| C7 | C12 | 1.392835 |
| C8 | H36 | 1.092021 |
| C8 | H34 | 1.092031 |
| C8 | H35 | 1.092594 |
| C9 | H38 | 1.092490 |
| C9 | H37 | 1.092075 |
| C9 | H39 | 1.092509 |
| C10 | H40 | 1.092590 |
| C10 | C13 | 1.505359 |
| C10 | H41 | 1.094219 |
| C11 | C14 | 1.382477 |
| C11 | H42 | 1.084955 |
| C12 | H43 | 1.084134 |
| C12 | C15 | 1.390570 |
| C13 | C18 | 1.395280 |
| C13 | C17 | 1.389849 |
| C14 | C16 | 1.397710 |
| C14 | H44 | 1.083438 |
| C15 | H45 | 1.081568 |
| C15 | C16 | 1.392494 |
| C17 | H46 | 1.083654 |
| C17 | C19 | 1.387666 |
| C18 | H47 | 1.083091 |
| C18 | C20 | 1.385668 |
| C19 | C21 | 1.383571 |
| C20 | H48 | 1.082686 |
| C20 | C21 | 1.380513 |
| C22 | H49 | 1.094569 |
| C22 | H50 | 1.090319 |
| C22 | C23 | 1.514043 |
| C23 | H51 | 1.091118 |
| C23 | H53 | 1.090024 |
| C23 | H52 | 1.089835 |
| C24 | C25 | 1.390779 |
| C24 | C26 | 1.388889 |
| C25 | H54 | 1.082891 |
| C25 | C27 | 1.384902 |
| C26 | C28 | 1.389699 |
| C26 | H55 | 1.082367 |
| C27 | C29 | 1.389712 |
| C27 | H56 | 1.082483 |
| C28 | C29 | 1.386519 |
| C28 | H57 | 1.082523 |
| C29 | H58 | 1.081966 |
Solvation input
| CPCM Dielectric | -0.02303263Eh |
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 | -1510.06665639 | Eh |
| Nuclear Repulsion | 3010.16279507 | Eh |
| Electronic Energy | -4520.22945145 | Eh |
| One Electron Energy | -8051.19357463 | Eh |
| Two Electron Energy | 3530.96412317 | Eh |
| Potential Energy | -3013.97909564 | Eh |
| Kinetic Energy | 1503.91243926 | Eh |
| Virial Ratio | 2.00409214 | |
| Dispersion correction | -0.035568801 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.69837 | 15.40588 | -0.29249 |
| y | 18.05428 | -17.67851 | 0.37577 |
| z | 20.16028 | -18.25017 | 1.91012 |
| μ [Debye] | 5.00373 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.06665639 | Eh |
| Final Single Point Energy | -1510.10222519 | |
| CPCM Dielectric | -0.02303263 | Eh |
| Nuclear Repulsion | 3010.16279507 | Eh |
| Dispersion correction | -0.035568801 | Eh |
Report data
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