GENERAL INFO
| Title: | Permethrin_trans_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417784 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H20Cl2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.721754 |
| Cl2 | C13 | 1.723437 |
| O3 | C12 | 1.333925 |
| O3 | C14 | 1.428085 |
| O4 | C12 | 1.205944 |
| O5 | C21 | 1.366553 |
| O5 | C18 | 1.364614 |
| C6 | C7 | 1.505511 |
| C6 | C8 | 1.516399 |
| C6 | C10 | 1.509374 |
| C6 | C9 | 1.509226 |
| C7 | H27 | 1.084010 |
| C7 | C11 | 1.467227 |
| C7 | C8 | 1.510300 |
| C8 | C12 | 1.477997 |
| C8 | H28 | 1.084732 |
| C9 | H31 | 1.089367 |
| C9 | H29 | 1.091559 |
| C9 | H30 | 1.091747 |
| C10 | H32 | 1.091865 |
| C10 | H33 | 1.091958 |
| C10 | H34 | 1.088265 |
| C11 | C13 | 1.327064 |
| C11 | H35 | 1.083575 |
| C14 | C15 | 1.504519 |
| C14 | H36 | 1.090445 |
| C14 | H37 | 1.092011 |
| C15 | C16 | 1.389818 |
| C15 | C17 | 1.389432 |
| C16 | H38 | 1.083727 |
| C16 | C18 | 1.386982 |
| C17 | C19 | 1.387941 |
| C17 | H39 | 1.083029 |
| C18 | C20 | 1.389896 |
| C19 | H40 | 1.082339 |
| C19 | C20 | 1.387111 |
| C20 | H41 | 1.082461 |
| C21 | C23 | 1.389662 |
| C21 | C22 | 1.388456 |
| C22 | C24 | 1.386850 |
| C22 | H42 | 1.082957 |
| C23 | H43 | 1.082867 |
| C23 | C25 | 1.387906 |
| C24 | H44 | 1.082475 |
| C24 | C26 | 1.388034 |
| C25 | C26 | 1.388382 |
| C25 | H45 | 1.082438 |
| C26 | H46 | 1.082017 |
Solvation input
| CPCM Dielectric | -0.02619129Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1958.44955912 | Eh |
| Nuclear Repulsion | 2464.93850827 | Eh |
| Electronic Energy | -4423.38806739 | Eh |
| One Electron Energy | -7583.78122165 | Eh |
| Two Electron Energy | 3160.39315426 | Eh |
| Potential Energy | -3911.01205722 | Eh |
| Kinetic Energy | 1952.56249810 | Eh |
| Virial Ratio | 2.00301504 | |
| Dispersion correction | -0.023202035 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.45578 | 16.96012 | -0.49566 |
| y | 39.82246 | -37.97580 | 1.84666 |
| z | 3.47902 | -4.22340 | -0.74438 |
| μ [Debye] | 5.21529 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44955912 | Eh |
| Final Single Point Energy | -1958.47276116 | |
| CPCM Dielectric | -0.02619129 | Eh |
| Nuclear Repulsion | 2464.93850827 | Eh |
| Dispersion correction | -0.023202035 | Eh |
Report data
This HTML file
