GENERAL INFO
| Title: | Permethrin_trans_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417819 |
| 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 | 1.720623 |
| Cl2 | C13 | 1.722221 |
| O3 | C14 | 1.422250 |
| O3 | C12 | 1.334780 |
| O4 | C12 | 1.206057 |
| O5 | C21 | 1.368216 |
| O5 | C18 | 1.366931 |
| C6 | C7 | 1.503739 |
| C6 | C9 | 1.508728 |
| C6 | C10 | 1.508232 |
| C6 | C8 | 1.515469 |
| C7 | H27 | 1.084998 |
| C7 | C11 | 1.471688 |
| C7 | C8 | 1.510786 |
| C8 | H28 | 1.084630 |
| C8 | C12 | 1.476863 |
| C9 | H30 | 1.089750 |
| C9 | H29 | 1.091700 |
| C9 | H31 | 1.091590 |
| C10 | H34 | 1.091444 |
| C10 | H33 | 1.087631 |
| C10 | H32 | 1.091764 |
| C11 | H35 | 1.083750 |
| C11 | C13 | 1.326004 |
| C14 | C15 | 1.505245 |
| C14 | H37 | 1.090597 |
| C14 | H36 | 1.092517 |
| C15 | C16 | 1.387451 |
| C15 | C17 | 1.392353 |
| C16 | C18 | 1.389481 |
| C16 | H38 | 1.083127 |
| C17 | H39 | 1.083505 |
| C17 | C19 | 1.385633 |
| C18 | C20 | 1.385611 |
| C19 | C20 | 1.387731 |
| C19 | H40 | 1.082370 |
| C20 | H41 | 1.082686 |
| C21 | C22 | 1.388120 |
| C21 | C23 | 1.390850 |
| C22 | H42 | 1.082967 |
| C22 | C24 | 1.387623 |
| C23 | H43 | 1.082835 |
| C23 | C25 | 1.387275 |
| C24 | C26 | 1.387700 |
| C24 | H44 | 1.082491 |
| C25 | C26 | 1.388414 |
| C25 | H45 | 1.082302 |
| C26 | H46 | 1.081871 |
Solvation input
| CPCM Dielectric | -0.02527150Eh |
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 | -1958.44971147 | Eh |
| Nuclear Repulsion | 2636.46001444 | Eh |
| Electronic Energy | -4594.90972592 | Eh |
| One Electron Energy | -7926.75928491 | Eh |
| Two Electron Energy | 3331.84955900 | Eh |
| Potential Energy | -3911.01819507 | Eh |
| Kinetic Energy | 1952.56848359 | Eh |
| Virial Ratio | 2.00301205 | |
| Dispersion correction | -0.027048252 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.03996 | 19.63073 | -0.40923 |
| y | -16.05936 | 14.50863 | -1.55074 |
| z | 1.15885 | -0.26735 | 0.89150 |
| μ [Debye] | 4.66406 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44971147 | Eh |
| Final Single Point Energy | -1958.47675973 | |
| CPCM Dielectric | -0.0252715 | Eh |
| Nuclear Repulsion | 2636.46001444 | Eh |
| Dispersion correction | -0.027048252 | Eh |
Report data
This HTML file
