GENERAL INFO
| Title: | Permethrin_trans_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461333 |
| 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 | 1.719187 |
| Cl2 | C13 | 1.724359 |
| O3 | C14 | 1.424425 |
| O3 | C12 | 1.335664 |
| O4 | C12 | 1.206456 |
| O5 | C21 | 1.363745 |
| O5 | C18 | 1.369866 |
| C6 | C8 | 1.509375 |
| C6 | C10 | 1.509701 |
| C6 | C9 | 1.510888 |
| C6 | C7 | 1.497697 |
| C7 | C8 | 1.530090 |
| C7 | C11 | 1.467182 |
| C7 | H27 | 1.084262 |
| C8 | C12 | 1.475750 |
| C8 | H28 | 1.084033 |
| C9 | H30 | 1.091575 |
| C9 | H31 | 1.089719 |
| C9 | H29 | 1.091367 |
| C10 | H33 | 1.091688 |
| C10 | H32 | 1.086664 |
| C10 | H34 | 1.091501 |
| C11 | C13 | 1.327911 |
| C11 | H35 | 1.083509 |
| C14 | C15 | 1.505342 |
| C14 | H37 | 1.090936 |
| C14 | H36 | 1.092291 |
| C15 | C16 | 1.391003 |
| C15 | C17 | 1.390128 |
| C16 | C18 | 1.385251 |
| C16 | H38 | 1.083554 |
| C17 | H39 | 1.083381 |
| C17 | C19 | 1.387799 |
| C18 | C20 | 1.387744 |
| C19 | C20 | 1.386088 |
| C19 | H40 | 1.082249 |
| C20 | H41 | 1.082869 |
| C21 | C22 | 1.390599 |
| C21 | C23 | 1.389595 |
| C22 | H42 | 1.083033 |
| C22 | C24 | 1.385153 |
| C23 | H43 | 1.082083 |
| C23 | C25 | 1.389348 |
| C24 | H44 | 1.082566 |
| C24 | C26 | 1.389159 |
| C25 | H45 | 1.082618 |
| C25 | C26 | 1.386852 |
| C26 | H46 | 1.082017 |
Solvation input
| CPCM Dielectric | -0.02621989Eh |
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 | -1958.44789723 | Eh |
| Nuclear Repulsion | 2646.05711240 | Eh |
| Electronic Energy | -4604.50500963 | Eh |
| One Electron Energy | -7946.71742024 | Eh |
| Two Electron Energy | 3342.21241061 | Eh |
| Potential Energy | -3911.01608870 | Eh |
| Kinetic Energy | 1952.56819147 | Eh |
| Virial Ratio | 2.00301127 | |
| Dispersion correction | -0.025402878 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.99006 | 11.61097 | -0.37909 |
| y | -14.95986 | 13.64157 | -1.31829 |
| z | -13.13675 | 13.17464 | 0.03789 |
| μ [Debye] | 3.48794 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44789723 | Eh |
| Final Single Point Energy | -1958.47330011 | |
| CPCM Dielectric | -0.02621989 | Eh |
| Nuclear Repulsion | 2646.0571124 | Eh |
| Dispersion correction | -0.025402878 | Eh |
Report data
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