GENERAL INFO
| Title: | Permethrin_trans_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417829 |
| 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 | 1.722462 |
| Cl2 | C13 | 1.723241 |
| O3 | C12 | 1.330008 |
| O3 | C14 | 1.438595 |
| O4 | C12 | 1.207827 |
| O5 | C18 | 1.366119 |
| O5 | C21 | 1.370218 |
| C6 | C7 | 1.499912 |
| C6 | C10 | 1.508655 |
| C6 | C8 | 1.514585 |
| C6 | C9 | 1.509787 |
| C7 | H27 | 1.084038 |
| C7 | C8 | 1.520598 |
| C7 | C11 | 1.466152 |
| C8 | H28 | 1.084314 |
| C8 | C12 | 1.478270 |
| C9 | H29 | 1.091802 |
| C9 | H30 | 1.089457 |
| C9 | H31 | 1.091332 |
| C10 | H32 | 1.091618 |
| C10 | H33 | 1.091889 |
| C10 | H34 | 1.087339 |
| C11 | H35 | 1.083428 |
| C11 | C13 | 1.326931 |
| C14 | H36 | 1.090678 |
| C14 | H37 | 1.088834 |
| C14 | C15 | 1.501483 |
| C15 | C17 | 1.391976 |
| C15 | C16 | 1.389017 |
| C16 | H38 | 1.082235 |
| C16 | C18 | 1.388752 |
| C17 | C19 | 1.386361 |
| C17 | H39 | 1.083221 |
| C18 | C20 | 1.387182 |
| C19 | C20 | 1.387342 |
| C19 | H40 | 1.082299 |
| C20 | H41 | 1.082808 |
| C21 | C23 | 1.390749 |
| C21 | C22 | 1.386694 |
| C22 | C24 | 1.388077 |
| C22 | H42 | 1.082897 |
| C23 | H43 | 1.083063 |
| C23 | C25 | 1.386790 |
| C24 | C26 | 1.387496 |
| C24 | H44 | 1.082380 |
| C25 | H45 | 1.082420 |
| C25 | C26 | 1.388869 |
| C26 | H46 | 1.081987 |
Solvation input
| CPCM Dielectric | -0.02476909Eh |
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 | -1958.44912070 | Eh |
| Nuclear Repulsion | 2578.97586125 | Eh |
| Electronic Energy | -4537.42498195 | Eh |
| One Electron Energy | -7812.26979754 | Eh |
| Two Electron Energy | 3274.84481559 | Eh |
| Potential Energy | -3911.02482995 | Eh |
| Kinetic Energy | 1952.57570924 | Eh |
| Virial Ratio | 2.00300803 | |
| Dispersion correction | -0.023993709 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.95393 | 11.55742 | -0.39652 |
| y | -9.70865 | 7.86443 | -1.84422 |
| z | -23.55585 | 23.13204 | -0.42381 |
| μ [Debye] | 4.91429 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.4491207 | Eh |
| Final Single Point Energy | -1958.47311441 | |
| CPCM Dielectric | -0.02476909 | Eh |
| Nuclear Repulsion | 2578.97586125 | Eh |
| Dispersion correction | -0.023993709 | Eh |
Report data
This HTML file
