GENERAL INFO
| Title: | Permethrin_trans_CONF256_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417853 |
| 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 | 1.719523 |
| Cl2 | C13 | 1.721469 |
| O3 | C12 | 1.334220 |
| O3 | C14 | 1.426086 |
| O4 | C12 | 1.206804 |
| O5 | C18 | 1.367967 |
| O5 | C21 | 1.365920 |
| C6 | C7 | 1.493665 |
| C6 | C8 | 1.523879 |
| C6 | C10 | 1.508784 |
| C6 | C9 | 1.508754 |
| C7 | C11 | 1.479788 |
| C7 | H27 | 1.087636 |
| C7 | C8 | 1.503720 |
| C8 | H28 | 1.084579 |
| C8 | C12 | 1.475026 |
| C9 | H31 | 1.091498 |
| C9 | H29 | 1.092146 |
| C9 | H30 | 1.090759 |
| C10 | H32 | 1.088439 |
| C10 | H33 | 1.091913 |
| C10 | H34 | 1.092023 |
| C11 | C13 | 1.325064 |
| C11 | H35 | 1.084423 |
| C14 | C15 | 1.503728 |
| C14 | H36 | 1.090878 |
| C14 | H37 | 1.092261 |
| C15 | C16 | 1.391301 |
| C15 | C17 | 1.388887 |
| C16 | C18 | 1.385364 |
| C16 | H38 | 1.083621 |
| C17 | C19 | 1.388361 |
| C17 | H39 | 1.083058 |
| C18 | C20 | 1.389714 |
| C19 | H40 | 1.082344 |
| C19 | C20 | 1.385681 |
| C20 | H41 | 1.082793 |
| C21 | C23 | 1.390291 |
| C21 | C22 | 1.388872 |
| C22 | H42 | 1.082912 |
| C22 | C24 | 1.386756 |
| C23 | H43 | 1.082873 |
| C23 | C25 | 1.388269 |
| C24 | H44 | 1.082420 |
| C24 | C26 | 1.388326 |
| C25 | H45 | 1.082545 |
| C25 | C26 | 1.387911 |
| C26 | H46 | 1.081980 |
Solvation input
| CPCM Dielectric | -0.02509290Eh |
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 | -1958.44756131 | Eh |
| Nuclear Repulsion | 2528.65443642 | Eh |
| Electronic Energy | -4487.10199773 | Eh |
| One Electron Energy | -7711.26801396 | Eh |
| Two Electron Energy | 3224.16601622 | Eh |
| Potential Energy | -3911.02507968 | Eh |
| Kinetic Energy | 1952.57751837 | Eh |
| Virial Ratio | 2.00300630 | |
| Dispersion correction | -0.024914215 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.45835 | 11.57551 | 0.11716 |
| y | 36.92910 | -35.77697 | 1.15213 |
| z | 11.83372 | -11.81740 | 0.01632 |
| μ [Debye] | 2.94388 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44756131 | Eh |
| Final Single Point Energy | -1958.47247553 | |
| CPCM Dielectric | -0.0250929 | Eh |
| Nuclear Repulsion | 2528.65443642 | Eh |
| Dispersion correction | -0.024914215 | Eh |
Report data
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