GENERAL INFO
| Title: | Permethrin_trans_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/417883 |
| 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 | 1.720907 |
| Cl2 | C13 | 1.723974 |
| O3 | C14 | 1.433512 |
| O3 | C12 | 1.331693 |
| O4 | C12 | 1.207293 |
| O5 | C18 | 1.363860 |
| O5 | C21 | 1.369539 |
| C6 | C7 | 1.498624 |
| C6 | C10 | 1.508831 |
| C6 | C8 | 1.515027 |
| C6 | C9 | 1.510654 |
| C7 | H27 | 1.084063 |
| C7 | C8 | 1.523445 |
| C7 | C11 | 1.466701 |
| C8 | H28 | 1.084047 |
| C8 | C12 | 1.476668 |
| C9 | H30 | 1.091816 |
| C9 | H29 | 1.091522 |
| C9 | H31 | 1.089360 |
| C10 | H32 | 1.091735 |
| C10 | H34 | 1.091812 |
| C10 | H33 | 1.087320 |
| C11 | H35 | 1.083377 |
| C11 | C13 | 1.327143 |
| C14 | C15 | 1.502575 |
| C14 | H37 | 1.089978 |
| C14 | H36 | 1.091588 |
| C15 | C16 | 1.392123 |
| C15 | C17 | 1.388110 |
| C16 | C18 | 1.387294 |
| C16 | H38 | 1.083411 |
| C17 | H39 | 1.082800 |
| C17 | C19 | 1.388414 |
| C18 | C20 | 1.390241 |
| C19 | H40 | 1.082314 |
| C19 | C20 | 1.384849 |
| C20 | H41 | 1.082844 |
| C21 | C22 | 1.386904 |
| C21 | C23 | 1.390461 |
| C22 | H42 | 1.082964 |
| C22 | C24 | 1.388141 |
| C23 | H43 | 1.083462 |
| C23 | C25 | 1.387154 |
| C24 | C26 | 1.387447 |
| C24 | H44 | 1.082446 |
| C25 | C26 | 1.388888 |
| C25 | H45 | 1.082052 |
| C26 | H46 | 1.082011 |
Solvation input
| CPCM Dielectric | -0.02541898Eh |
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 | -1958.44932778 | Eh |
| Nuclear Repulsion | 2626.34541158 | Eh |
| Electronic Energy | -4584.79473937 | Eh |
| One Electron Energy | -7906.54337914 | Eh |
| Two Electron Energy | 3321.74863978 | Eh |
| Potential Energy | -3911.01462538 | Eh |
| Kinetic Energy | 1952.56529759 | Eh |
| Virial Ratio | 2.00301349 | |
| Dispersion correction | -0.025414091 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.11103 | 12.42525 | 0.31422 |
| y | -18.04637 | 16.96467 | -1.08170 |
| z | 14.74480 | -13.18601 | 1.55879 |
| μ [Debye] | 4.88835 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44932778 | Eh |
| Final Single Point Energy | -1958.47474187 | |
| CPCM Dielectric | -0.02541898 | Eh |
| Nuclear Repulsion | 2626.34541158 | Eh |
| Dispersion correction | -0.025414091 | Eh |
Report data
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