GENERAL INFO
| Title: | Permethrin_trans_CONF258_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417852 |
| 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 | 1.719555 |
| Cl2 | C13 | 1.721231 |
| O3 | C12 | 1.334257 |
| O3 | C14 | 1.425971 |
| O4 | C12 | 1.206842 |
| O5 | C18 | 1.368025 |
| O5 | C21 | 1.366288 |
| C6 | C7 | 1.493436 |
| C6 | C8 | 1.523612 |
| C6 | C10 | 1.508981 |
| C6 | C9 | 1.508924 |
| C7 | C11 | 1.479942 |
| C7 | H27 | 1.087609 |
| C7 | C8 | 1.504155 |
| C8 | H28 | 1.084560 |
| C8 | C12 | 1.475358 |
| C9 | H29 | 1.091514 |
| C9 | H30 | 1.092064 |
| C9 | H31 | 1.090797 |
| C10 | H33 | 1.088530 |
| C10 | H34 | 1.091910 |
| C10 | H32 | 1.091995 |
| C11 | C13 | 1.325076 |
| C11 | H35 | 1.084418 |
| C14 | C15 | 1.503900 |
| C14 | H36 | 1.090840 |
| C14 | H37 | 1.092206 |
| C15 | C16 | 1.391226 |
| C15 | C17 | 1.388959 |
| C16 | H38 | 1.083634 |
| C16 | C18 | 1.385600 |
| C17 | C19 | 1.388312 |
| C17 | H39 | 1.083073 |
| C18 | C20 | 1.389738 |
| C19 | H40 | 1.082345 |
| C19 | C20 | 1.385714 |
| C20 | H41 | 1.082811 |
| C21 | C22 | 1.390355 |
| C21 | C23 | 1.388905 |
| C22 | C24 | 1.388295 |
| C22 | H42 | 1.083007 |
| C23 | H43 | 1.083008 |
| C23 | C25 | 1.386827 |
| C24 | H44 | 1.082602 |
| C24 | C26 | 1.387989 |
| C25 | H45 | 1.082454 |
| C25 | C26 | 1.388407 |
| C26 | H46 | 1.082031 |
Solvation input
| CPCM Dielectric | -0.02511070Eh |
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 | -1958.44767151 | Eh |
| Nuclear Repulsion | 2526.88928246 | Eh |
| Electronic Energy | -4485.33695397 | Eh |
| One Electron Energy | -7707.74384691 | Eh |
| Two Electron Energy | 3222.40689294 | Eh |
| Potential Energy | -3911.01989324 | Eh |
| Kinetic Energy | 1952.57222173 | Eh |
| Virial Ratio | 2.00300908 | |
| Dispersion correction | -0.024860386 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.08870 | 11.22576 | 0.13706 |
| y | 37.17539 | -36.01035 | 1.16504 |
| z | 11.77262 | -11.75227 | 0.02035 |
| μ [Debye] | 2.98216 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44767151 | Eh |
| Final Single Point Energy | -1958.47253189 | |
| CPCM Dielectric | -0.0251107 | Eh |
| Nuclear Repulsion | 2526.88928246 | Eh |
| Dispersion correction | -0.024860386 | Eh |
Report data
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