GENERAL INFO
| Title: | Permethrin_trans_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417832 |
| 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 | 1.720366 |
| Cl2 | C13 | 1.723171 |
| O3 | C14 | 1.425748 |
| O3 | C12 | 1.331062 |
| O4 | C12 | 1.207051 |
| O5 | C18 | 1.365830 |
| O5 | C21 | 1.366787 |
| C6 | C7 | 1.502256 |
| C6 | C10 | 1.509221 |
| C6 | C9 | 1.509578 |
| C6 | C8 | 1.513902 |
| C7 | C11 | 1.467084 |
| C7 | H27 | 1.082806 |
| C7 | C8 | 1.517824 |
| C8 | C12 | 1.478951 |
| C8 | H28 | 1.084660 |
| C9 | H31 | 1.089661 |
| C9 | H29 | 1.091473 |
| C9 | H30 | 1.091726 |
| C10 | H33 | 1.087919 |
| C10 | H32 | 1.091713 |
| C10 | H34 | 1.091659 |
| C11 | C13 | 1.327780 |
| C11 | H35 | 1.083610 |
| C14 | H36 | 1.090522 |
| C14 | C15 | 1.505373 |
| C14 | H37 | 1.091778 |
| C15 | C17 | 1.389842 |
| C15 | C16 | 1.391840 |
| C16 | H38 | 1.083960 |
| C16 | C18 | 1.388716 |
| C17 | H39 | 1.082990 |
| C17 | C19 | 1.387253 |
| C18 | C20 | 1.388258 |
| C19 | C20 | 1.385523 |
| C19 | H40 | 1.082268 |
| C20 | H41 | 1.082742 |
| C21 | C22 | 1.389579 |
| C21 | C23 | 1.389162 |
| C22 | H42 | 1.082813 |
| C22 | C24 | 1.388213 |
| C23 | H43 | 1.082974 |
| C23 | C25 | 1.386368 |
| C24 | C26 | 1.387552 |
| C24 | H44 | 1.082527 |
| C25 | C26 | 1.387780 |
| C25 | H45 | 1.082317 |
| C26 | H46 | 1.082045 |
Solvation input
| CPCM Dielectric | -0.02708498Eh |
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 | -1958.44631661 | Eh |
| Nuclear Repulsion | 2661.70611551 | Eh |
| Electronic Energy | -4620.15243212 | Eh |
| One Electron Energy | -7977.38836717 | Eh |
| Two Electron Energy | 3357.23593505 | Eh |
| Potential Energy | -3911.01203842 | Eh |
| Kinetic Energy | 1952.56572181 | Eh |
| Virial Ratio | 2.00301173 | |
| Dispersion correction | -0.026606150 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.13185 | 13.49651 | 0.36465 |
| y | -16.96678 | 16.19986 | -0.76692 |
| z | -5.82181 | 4.64991 | -1.17190 |
| μ [Debye] | 3.67857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44631661 | Eh |
| Final Single Point Energy | -1958.47292276 | |
| CPCM Dielectric | -0.02708498 | Eh |
| Nuclear Repulsion | 2661.70611551 | Eh |
| Dispersion correction | -0.026606150 | Eh |
Report data
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