GENERAL INFO
| Title: | Permethrin_trans_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461384 |
| 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 | 1.721386 |
| Cl2 | C13 | 1.723778 |
| O3 | C12 | 1.333301 |
| O3 | C14 | 1.426871 |
| O4 | C12 | 1.206221 |
| O5 | C18 | 1.366270 |
| O5 | C21 | 1.366461 |
| C6 | C7 | 1.505176 |
| C6 | C8 | 1.515752 |
| C6 | C10 | 1.509108 |
| C6 | C9 | 1.509169 |
| C7 | C11 | 1.467736 |
| C7 | H27 | 1.084142 |
| C7 | C8 | 1.511414 |
| C8 | C12 | 1.477324 |
| C8 | H28 | 1.084688 |
| C9 | H30 | 1.091528 |
| C9 | H31 | 1.091659 |
| C9 | H29 | 1.089167 |
| C10 | H33 | 1.088081 |
| C10 | H34 | 1.091611 |
| C10 | H32 | 1.092333 |
| C11 | C13 | 1.326862 |
| C11 | H35 | 1.083591 |
| C14 | H37 | 1.092069 |
| C14 | H36 | 1.090665 |
| C14 | C15 | 1.503903 |
| C15 | C17 | 1.389313 |
| C15 | C16 | 1.390560 |
| C16 | H38 | 1.083669 |
| C16 | C18 | 1.386381 |
| C17 | C19 | 1.387871 |
| C17 | H39 | 1.083133 |
| C18 | C20 | 1.389698 |
| C19 | H40 | 1.082360 |
| C19 | C20 | 1.386218 |
| C20 | H41 | 1.082664 |
| C21 | C22 | 1.388453 |
| C21 | C23 | 1.390097 |
| C22 | H42 | 1.082934 |
| C22 | C24 | 1.387136 |
| C23 | H43 | 1.082873 |
| C23 | C25 | 1.388033 |
| C24 | H44 | 1.082424 |
| C24 | C26 | 1.388137 |
| C25 | H45 | 1.082437 |
| C25 | C26 | 1.388209 |
| C26 | H46 | 1.081975 |
Solvation input
| CPCM Dielectric | -0.02602688Eh |
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 | -1958.45001923 | Eh |
| Nuclear Repulsion | 2484.90791552 | Eh |
| Electronic Energy | -4443.35793475 | Eh |
| One Electron Energy | -7623.57061874 | Eh |
| Two Electron Energy | 3180.21268398 | Eh |
| Potential Energy | -3911.01443167 | Eh |
| Kinetic Energy | 1952.56441244 | Eh |
| Virial Ratio | 2.00301430 | |
| Dispersion correction | -0.023499798 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.85969 | 19.29056 | -0.56913 |
| y | 35.07121 | -33.90973 | 1.16148 |
| z | -0.40512 | -0.36606 | -0.77118 |
| μ [Debye] | 3.82764 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45001923 | Eh |
| Final Single Point Energy | -1958.47351903 | |
| CPCM Dielectric | -0.02602688 | Eh |
| Nuclear Repulsion | 2484.90791552 | Eh |
| Dispersion correction | -0.023499798 | Eh |
Report data
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