GENERAL INFO
| Title: | Permethrin_trans_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417851 |
| 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 | 1.719173 |
| Cl2 | C13 | 1.723363 |
| O3 | C14 | 1.423848 |
| O3 | C12 | 1.335376 |
| O4 | C12 | 1.206509 |
| O5 | C21 | 1.363240 |
| O5 | C18 | 1.370472 |
| C6 | C8 | 1.511142 |
| C6 | C10 | 1.509770 |
| C6 | C9 | 1.510982 |
| C6 | C7 | 1.495577 |
| C7 | C8 | 1.529851 |
| C7 | C11 | 1.469359 |
| C7 | H27 | 1.084814 |
| C8 | C12 | 1.475485 |
| C8 | H28 | 1.083941 |
| C9 | H29 | 1.091687 |
| C9 | H30 | 1.089865 |
| C9 | H31 | 1.091339 |
| C10 | H34 | 1.091701 |
| C10 | H33 | 1.086772 |
| C10 | H32 | 1.091493 |
| C11 | C13 | 1.327541 |
| C11 | H35 | 1.083436 |
| C14 | C15 | 1.504869 |
| C14 | H37 | 1.090910 |
| C14 | H36 | 1.092242 |
| C15 | C16 | 1.390942 |
| C15 | C17 | 1.390153 |
| C16 | C18 | 1.385374 |
| C16 | H38 | 1.083394 |
| C17 | H39 | 1.083400 |
| C17 | C19 | 1.387635 |
| C18 | C20 | 1.387684 |
| C19 | C20 | 1.385992 |
| C19 | H40 | 1.082241 |
| C20 | H41 | 1.082940 |
| C21 | C22 | 1.390825 |
| C21 | C23 | 1.390056 |
| C22 | H42 | 1.083072 |
| C22 | C24 | 1.385171 |
| C23 | H43 | 1.082233 |
| C23 | C25 | 1.389607 |
| C24 | H44 | 1.082559 |
| C24 | C26 | 1.389391 |
| C25 | C26 | 1.386721 |
| C25 | H45 | 1.082595 |
| C26 | H46 | 1.081994 |
Solvation input
| CPCM Dielectric | -0.02626718Eh |
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 | -1958.44822084 | Eh |
| Nuclear Repulsion | 2641.05171165 | Eh |
| Electronic Energy | -4599.49993249 | Eh |
| One Electron Energy | -7936.72473567 | Eh |
| Two Electron Energy | 3337.22480318 | Eh |
| Potential Energy | -3911.01424227 | Eh |
| Kinetic Energy | 1952.56602143 | Eh |
| Virial Ratio | 2.00301255 | |
| Dispersion correction | -0.025301000 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.50393 | 11.18503 | -0.31890 |
| y | -14.79912 | 13.46893 | -1.33019 |
| z | -13.94495 | 13.93416 | -0.01079 |
| μ [Debye] | 3.47699 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44822084 | Eh |
| Final Single Point Energy | -1958.47352184 | |
| CPCM Dielectric | -0.02626718 | Eh |
| Nuclear Repulsion | 2641.05171165 | Eh |
| Dispersion correction | -0.025301000 | Eh |
Report data
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