GENERAL INFO
| Title: | Permethrin_trans_CONF141_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411072 |
| 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 | 1.721383 |
| Cl2 | C13 | 1.723209 |
| O3 | C14 | 1.432537 |
| O3 | C12 | 1.330553 |
| O4 | C12 | 1.207293 |
| O5 | C21 | 1.368870 |
| O5 | C18 | 1.364941 |
| C6 | C7 | 1.503120 |
| C6 | C9 | 1.509421 |
| C6 | C8 | 1.515808 |
| C6 | C10 | 1.508903 |
| C7 | H27 | 1.083756 |
| C7 | C11 | 1.467348 |
| C7 | C8 | 1.513487 |
| C8 | H28 | 1.084656 |
| C8 | C12 | 1.478100 |
| C9 | H29 | 1.089343 |
| C9 | H30 | 1.091048 |
| C9 | H31 | 1.091294 |
| C10 | H34 | 1.086680 |
| C10 | H33 | 1.090704 |
| C10 | H32 | 1.090362 |
| C11 | H35 | 1.083770 |
| C11 | C13 | 1.327073 |
| C14 | C15 | 1.502320 |
| C14 | H36 | 1.088933 |
| C14 | H37 | 1.090764 |
| C15 | C16 | 1.388196 |
| C15 | C17 | 1.392458 |
| C16 | H38 | 1.083353 |
| C16 | C18 | 1.390192 |
| C17 | H39 | 1.083336 |
| C17 | C19 | 1.385707 |
| C18 | C20 | 1.387421 |
| C19 | C20 | 1.387304 |
| C19 | H40 | 1.082382 |
| C20 | H41 | 1.082868 |
| C21 | C23 | 1.389830 |
| C21 | C22 | 1.387694 |
| C22 | C24 | 1.388135 |
| C22 | H42 | 1.083193 |
| C23 | C25 | 1.387063 |
| C23 | H43 | 1.083336 |
| C24 | H44 | 1.082930 |
| C24 | C26 | 1.387619 |
| C25 | C26 | 1.389347 |
| C25 | H45 | 1.082258 |
| C26 | H46 | 1.082270 |
Solvation input
| CPCM Dielectric | -0.02576710Eh |
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 | -1958.45043611 | Eh |
| Nuclear Repulsion | 2437.08606913 | Eh |
| Electronic Energy | -4395.53650524 | Eh |
| One Electron Energy | -7528.26069779 | Eh |
| Two Electron Energy | 3132.72419256 | Eh |
| Potential Energy | -3911.02909600 | Eh |
| Kinetic Energy | 1952.57865990 | Eh |
| Virial Ratio | 2.00300719 | |
| Dispersion correction | -0.021905618 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.82138 | 32.30948 | -1.51189 |
| y | 14.73067 | -15.55318 | -0.82251 |
| z | -2.05074 | 2.49820 | 0.44746 |
| μ [Debye] | 4.52023 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.45043611 | Eh |
| Final Single Point Energy | -1958.47234172 | |
| CPCM Dielectric | -0.0257671 | Eh |
| Nuclear Repulsion | 2437.08606913 | Eh |
| Dispersion correction | -0.021905618 | Eh |
Report data
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