GENERAL INFO
| Title: | Permethrin_trans_CONF121_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461284 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C21H20Cl2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.721006 |
| Cl2 | C13 | 1.723273 |
| O3 | C14 | 1.426001 |
| O3 | C12 | 1.332691 |
| O4 | C12 | 1.206498 |
| O5 | C21 | 1.366724 |
| O5 | C18 | 1.364626 |
| C6 | C7 | 1.503856 |
| C6 | C9 | 1.509263 |
| C6 | C8 | 1.515197 |
| C6 | C10 | 1.508906 |
| C7 | C11 | 1.467942 |
| C7 | C8 | 1.512910 |
| C7 | H27 | 1.083949 |
| C8 | C12 | 1.477119 |
| C8 | H28 | 1.084593 |
| C9 | H30 | 1.091414 |
| C9 | H29 | 1.091167 |
| C9 | H31 | 1.089294 |
| C10 | H34 | 1.091260 |
| C10 | H32 | 1.087265 |
| C10 | H33 | 1.090944 |
| C11 | H35 | 1.083533 |
| C11 | C13 | 1.326750 |
| C14 | H37 | 1.091576 |
| C14 | C15 | 1.503683 |
| C14 | H36 | 1.090256 |
| C15 | C17 | 1.392096 |
| C15 | C16 | 1.388801 |
| C16 | H38 | 1.083870 |
| C16 | C18 | 1.389815 |
| C17 | H39 | 1.082757 |
| C17 | C19 | 1.386313 |
| C18 | C20 | 1.387458 |
| C19 | C20 | 1.386410 |
| C19 | H40 | 1.082396 |
| C20 | H41 | 1.082683 |
| C21 | C22 | 1.388621 |
| C21 | C23 | 1.390089 |
| C22 | C24 | 1.386829 |
| C22 | H42 | 1.082990 |
| C23 | H43 | 1.082732 |
| C23 | C25 | 1.387978 |
| C24 | C26 | 1.387999 |
| C24 | H44 | 1.082419 |
| C25 | C26 | 1.388176 |
| C25 | H45 | 1.082386 |
| C26 | H46 | 1.081971 |
Solvation input
| CPCM Dielectric | -0.02678893Eh |
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 | -1958.44995968 | Eh |
| Nuclear Repulsion | 2415.84110950 | Eh |
| Electronic Energy | -4374.29106919 | Eh |
| One Electron Energy | -7485.50074194 | Eh |
| Two Electron Energy | 3111.20967275 | Eh |
| Potential Energy | -3911.02575073 | Eh |
| Kinetic Energy | 1952.57579105 | Eh |
| Virial Ratio | 2.00300842 | |
| Dispersion correction | -0.022109474 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.47081 | 34.04805 | -1.42277 |
| y | 15.30168 | -16.10598 | -0.80430 |
| z | 5.53032 | -4.47592 | 1.05440 |
| μ [Debye] | 4.94374 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44995968 | Eh |
| Final Single Point Energy | -1958.47206916 | |
| CPCM Dielectric | -0.02678893 | Eh |
| Nuclear Repulsion | 2415.8411095 | Eh |
| Dispersion correction | -0.022109474 | Eh |
Report data
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