GENERAL INFO
| Title: | Permethrin_trans_CONF164_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417880 |
| 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 | 1.719668 |
| Cl2 | C13 | 1.720184 |
| O3 | C14 | 1.436480 |
| O3 | C12 | 1.330837 |
| O4 | C12 | 1.208806 |
| O5 | C21 | 1.367775 |
| O5 | C18 | 1.365872 |
| C6 | C10 | 1.508594 |
| C6 | C8 | 1.522072 |
| C6 | C9 | 1.509447 |
| C6 | C7 | 1.489421 |
| C7 | C11 | 1.479367 |
| C7 | H27 | 1.087568 |
| C7 | C8 | 1.513001 |
| C8 | H28 | 1.084201 |
| C8 | C12 | 1.476045 |
| C9 | H31 | 1.091998 |
| C9 | H29 | 1.090613 |
| C9 | H30 | 1.091397 |
| C10 | H34 | 1.087145 |
| C10 | H32 | 1.091847 |
| C10 | H33 | 1.091904 |
| C11 | C13 | 1.325192 |
| C11 | H35 | 1.084261 |
| C14 | C15 | 1.500825 |
| C14 | H37 | 1.090316 |
| C14 | H36 | 1.089136 |
| C15 | C16 | 1.389715 |
| C15 | C17 | 1.392359 |
| C16 | H38 | 1.082710 |
| C16 | C18 | 1.388815 |
| C17 | H39 | 1.083254 |
| C17 | C19 | 1.386120 |
| C18 | C20 | 1.387291 |
| C19 | H40 | 1.082310 |
| C19 | C20 | 1.386932 |
| C20 | H41 | 1.082843 |
| C21 | C23 | 1.388110 |
| C21 | C22 | 1.390395 |
| C22 | H42 | 1.082871 |
| C22 | C24 | 1.387406 |
| C23 | C25 | 1.387213 |
| C23 | H43 | 1.083001 |
| C24 | H44 | 1.082681 |
| C24 | C26 | 1.388464 |
| C25 | H45 | 1.082465 |
| C25 | C26 | 1.387972 |
| C26 | H46 | 1.081943 |
Solvation input
| CPCM Dielectric | -0.02416215Eh |
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 | -1958.44716980 | Eh |
| Nuclear Repulsion | 2543.60082639 | Eh |
| Electronic Energy | -4502.04799618 | Eh |
| One Electron Energy | -7741.32649208 | Eh |
| Two Electron Energy | 3239.27849589 | Eh |
| Potential Energy | -3911.02907488 | Eh |
| Kinetic Energy | 1952.58190509 | Eh |
| Virial Ratio | 2.00300385 | |
| Dispersion correction | -0.024725267 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.23885 | 7.46960 | 0.23074 |
| y | 31.68090 | -31.75208 | -0.07118 |
| z | -12.30925 | 11.11838 | -1.19088 |
| μ [Debye] | 3.08857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.4471698 | Eh |
| Final Single Point Energy | -1958.47189506 | |
| CPCM Dielectric | -0.02416215 | Eh |
| Nuclear Repulsion | 2543.60082639 | Eh |
| Dispersion correction | -0.024725267 | Eh |
Report data
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