GENERAL INFO
| Title: | Permethrin_trans_CONF373_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461346 |
| 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 | 1.721931 |
| Cl2 | C13 | 1.723193 |
| O3 | C14 | 1.435868 |
| O3 | C12 | 1.327130 |
| O4 | C12 | 1.208065 |
| O5 | C21 | 1.367934 |
| O5 | C18 | 1.365573 |
| C6 | C10 | 1.510159 |
| C6 | C8 | 1.513844 |
| C6 | C9 | 1.509239 |
| C6 | C7 | 1.506330 |
| C7 | C8 | 1.514199 |
| C7 | C11 | 1.467936 |
| C7 | H27 | 1.083150 |
| C8 | H28 | 1.084800 |
| C8 | C12 | 1.478990 |
| C9 | H29 | 1.091612 |
| C9 | H30 | 1.089419 |
| C9 | H31 | 1.091507 |
| C10 | H32 | 1.091641 |
| C10 | H34 | 1.087587 |
| C10 | H33 | 1.091695 |
| C11 | C13 | 1.327074 |
| C11 | H35 | 1.083841 |
| C14 | H37 | 1.089137 |
| C14 | C15 | 1.501792 |
| C14 | H36 | 1.090689 |
| C15 | C16 | 1.392063 |
| C15 | C17 | 1.389517 |
| C16 | H38 | 1.084087 |
| C16 | C18 | 1.387155 |
| C17 | H39 | 1.082652 |
| C17 | C19 | 1.387966 |
| C18 | C20 | 1.389164 |
| C19 | H40 | 1.082392 |
| C19 | C20 | 1.385228 |
| C20 | H41 | 1.083045 |
| C21 | C22 | 1.390000 |
| C21 | C23 | 1.387980 |
| C22 | H42 | 1.083113 |
| C22 | C24 | 1.387447 |
| C23 | H43 | 1.083072 |
| C23 | C25 | 1.387764 |
| C24 | H44 | 1.082407 |
| C24 | C26 | 1.388751 |
| C25 | H45 | 1.082590 |
| C25 | C26 | 1.387758 |
| C26 | H46 | 1.082137 |
Solvation input
| CPCM Dielectric | -0.02606318Eh |
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 | -1958.44810895 | Eh |
| Nuclear Repulsion | 2489.79976141 | Eh |
| Electronic Energy | -4448.24787036 | Eh |
| One Electron Energy | -7632.96578293 | Eh |
| Two Electron Energy | 3184.71791257 | Eh |
| Potential Energy | -3911.01651893 | Eh |
| Kinetic Energy | 1952.56840998 | Eh |
| Virial Ratio | 2.00301126 | |
| Dispersion correction | -0.023245553 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.34241 | 26.31273 | -0.02968 |
| y | 19.11604 | -18.28204 | 0.83400 |
| z | -10.24012 | 10.27429 | 0.03417 |
| μ [Debye] | 2.12298 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44810895 | Eh |
| Final Single Point Energy | -1958.4713545 | |
| CPCM Dielectric | -0.02606318 | Eh |
| Nuclear Repulsion | 2489.79976141 | Eh |
| Dispersion correction | -0.023245553 | Eh |
Report data
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