GENERAL INFO
| Title: | Permethrin_trans_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417899 |
| 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 | 1.721856 |
| Cl2 | C13 | 1.722750 |
| O3 | C14 | 1.427763 |
| O3 | C12 | 1.332670 |
| O4 | C12 | 1.206594 |
| O5 | C18 | 1.367746 |
| O5 | C21 | 1.367429 |
| C6 | C7 | 1.502523 |
| C6 | C10 | 1.508891 |
| C6 | C8 | 1.514774 |
| C6 | C9 | 1.509445 |
| C7 | H27 | 1.084084 |
| C7 | C8 | 1.515800 |
| C7 | C11 | 1.467871 |
| C8 | H28 | 1.084319 |
| C8 | C12 | 1.477376 |
| C9 | H29 | 1.091720 |
| C9 | H31 | 1.091526 |
| C9 | H30 | 1.089479 |
| C10 | H32 | 1.087439 |
| C10 | H33 | 1.091793 |
| C10 | H34 | 1.091954 |
| C11 | H35 | 1.083588 |
| C11 | C13 | 1.326683 |
| C14 | H36 | 1.092142 |
| C14 | C15 | 1.503410 |
| C14 | H37 | 1.090560 |
| C15 | C16 | 1.390108 |
| C15 | C17 | 1.390127 |
| C16 | C18 | 1.387992 |
| C16 | H38 | 1.083763 |
| C17 | H39 | 1.082978 |
| C17 | C19 | 1.386889 |
| C18 | C20 | 1.387177 |
| C19 | H40 | 1.082147 |
| C19 | C20 | 1.386374 |
| C20 | H41 | 1.082666 |
| C21 | C23 | 1.389826 |
| C21 | C22 | 1.388062 |
| C22 | H42 | 1.082578 |
| C22 | C24 | 1.387177 |
| C23 | H43 | 1.082738 |
| C23 | C25 | 1.387142 |
| C24 | C26 | 1.387580 |
| C24 | H44 | 1.082253 |
| C25 | C26 | 1.387893 |
| C25 | H45 | 1.081247 |
| C26 | H46 | 1.081835 |
Solvation input
| CPCM Dielectric | -0.02544707Eh |
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 | -1958.45024062 | Eh |
| Nuclear Repulsion | 2610.31136919 | Eh |
| Electronic Energy | -4568.76160981 | Eh |
| One Electron Energy | -7874.45356147 | Eh |
| Two Electron Energy | 3305.69195166 | Eh |
| Potential Energy | -3911.02870640 | Eh |
| Kinetic Energy | 1952.57846578 | Eh |
| Virial Ratio | 2.00300719 | |
| Dispersion correction | -0.025460211 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.47852 | 17.33917 | -0.13935 |
| y | -16.79952 | 15.41859 | -1.38093 |
| z | 7.71907 | -6.53090 | 1.18817 |
| μ [Debye] | 4.64402 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45024062 | Eh |
| Final Single Point Energy | -1958.47570083 | |
| CPCM Dielectric | -0.02544707 | Eh |
| Nuclear Repulsion | 2610.31136919 | Eh |
| Dispersion correction | -0.025460211 | Eh |
Report data
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