GENERAL INFO
| Title: | Permethrin_trans_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461277 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C21H20Cl2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.720710 |
| Cl2 | C13 | 1.723049 |
| O3 | C12 | 1.330786 |
| O3 | C14 | 1.436148 |
| O4 | C12 | 1.207780 |
| O5 | C18 | 1.366165 |
| O5 | C21 | 1.369332 |
| C6 | C8 | 1.514150 |
| C6 | C7 | 1.502213 |
| C6 | C10 | 1.508740 |
| C6 | C9 | 1.509771 |
| C7 | C8 | 1.516464 |
| C7 | C11 | 1.468651 |
| C7 | H27 | 1.084302 |
| C8 | H28 | 1.084387 |
| C8 | C12 | 1.477875 |
| C9 | H31 | 1.091651 |
| C9 | H29 | 1.089591 |
| C9 | H30 | 1.091522 |
| C10 | H32 | 1.091372 |
| C10 | H34 | 1.087311 |
| C10 | H33 | 1.091752 |
| C11 | C13 | 1.326987 |
| C11 | H35 | 1.083667 |
| C14 | H37 | 1.089240 |
| C14 | H36 | 1.090163 |
| C14 | C15 | 1.502626 |
| C15 | C16 | 1.392448 |
| C15 | C17 | 1.389937 |
| C16 | C18 | 1.386957 |
| C16 | H38 | 1.083059 |
| C17 | H39 | 1.082968 |
| C17 | C19 | 1.388447 |
| C18 | C20 | 1.388677 |
| C19 | H40 | 1.082266 |
| C19 | C20 | 1.385174 |
| C20 | H41 | 1.082801 |
| C21 | C23 | 1.390450 |
| C21 | C22 | 1.387299 |
| C22 | H42 | 1.082972 |
| C22 | C24 | 1.387958 |
| C23 | H43 | 1.082912 |
| C23 | C25 | 1.387104 |
| C24 | C26 | 1.387602 |
| C24 | H44 | 1.082458 |
| C25 | C26 | 1.388896 |
| C25 | H45 | 1.082396 |
| C26 | H46 | 1.081579 |
Solvation input
| CPCM Dielectric | -0.02424882Eh |
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 | -1958.44902550 | Eh |
| Nuclear Repulsion | 2605.00276590 | Eh |
| Electronic Energy | -4563.45179140 | Eh |
| One Electron Energy | -7863.85679689 | Eh |
| Two Electron Energy | 3300.40500549 | Eh |
| Potential Energy | -3911.01143890 | Eh |
| Kinetic Energy | 1952.56241340 | Eh |
| Virial Ratio | 2.00301481 | |
| Dispersion correction | -0.025363719 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.74420 | 18.15050 | -0.59370 |
| y | -16.55863 | 14.98194 | -1.57668 |
| z | -5.24752 | 6.13843 | 0.89092 |
| μ [Debye] | 4.84421 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.4490255 | Eh |
| Final Single Point Energy | -1958.47438922 | |
| CPCM Dielectric | -0.02424882 | Eh |
| Nuclear Repulsion | 2605.0027659 | Eh |
| Dispersion correction | -0.025363719 | Eh |
Report data
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