GENERAL INFO
| Title: | Permethrin_trans_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461376 |
| 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 | 1.719660 |
| Cl2 | C13 | 1.720889 |
| O3 | C14 | 1.421568 |
| O3 | C12 | 1.335322 |
| O4 | C12 | 1.206853 |
| O5 | C18 | 1.365477 |
| O5 | C21 | 1.367268 |
| C6 | C7 | 1.491299 |
| C6 | C10 | 1.507412 |
| C6 | C8 | 1.523480 |
| C6 | C9 | 1.508495 |
| C7 | C11 | 1.479966 |
| C7 | H27 | 1.087621 |
| C7 | C8 | 1.508029 |
| C8 | H28 | 1.084225 |
| C8 | C12 | 1.474209 |
| C9 | H31 | 1.092209 |
| C9 | H30 | 1.091422 |
| C9 | H29 | 1.090860 |
| C10 | H33 | 1.092144 |
| C10 | H34 | 1.092550 |
| C10 | H32 | 1.088096 |
| C11 | H35 | 1.084289 |
| C11 | C13 | 1.325109 |
| C14 | H37 | 1.092467 |
| C14 | H36 | 1.090595 |
| C14 | C15 | 1.505958 |
| C15 | C16 | 1.388528 |
| C15 | C17 | 1.392766 |
| C16 | C18 | 1.390544 |
| C16 | H38 | 1.082120 |
| C17 | H39 | 1.083454 |
| C17 | C19 | 1.385080 |
| C18 | C20 | 1.386413 |
| C19 | C20 | 1.386853 |
| C19 | H40 | 1.082286 |
| C20 | H41 | 1.082618 |
| C21 | C23 | 1.388250 |
| C21 | C22 | 1.390446 |
| C22 | H42 | 1.082731 |
| C22 | C24 | 1.387448 |
| C23 | C25 | 1.387665 |
| C23 | H43 | 1.082964 |
| C24 | H44 | 1.082670 |
| C24 | C26 | 1.388872 |
| C25 | C26 | 1.387870 |
| C25 | H45 | 1.082422 |
| C26 | H46 | 1.082052 |
Solvation input
| CPCM Dielectric | -0.02442563Eh |
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 | -1958.44707907 | Eh |
| Nuclear Repulsion | 2584.32353813 | Eh |
| Electronic Energy | -4542.77061720 | Eh |
| One Electron Energy | -7822.21333089 | Eh |
| Two Electron Energy | 3279.44271369 | Eh |
| Potential Energy | -3911.01205178 | Eh |
| Kinetic Energy | 1952.56497271 | Eh |
| Virial Ratio | 2.00301250 | |
| Dispersion correction | -0.026570495 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.19580 | 12.75811 | 0.56231 |
| y | 27.61532 | -26.48788 | 1.12744 |
| z | 18.04864 | -18.31229 | -0.26365 |
| μ [Debye] | 3.27174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44707907 | Eh |
| Final Single Point Energy | -1958.47364956 | |
| CPCM Dielectric | -0.02442563 | Eh |
| Nuclear Repulsion | 2584.32353813 | Eh |
| Dispersion correction | -0.026570495 | Eh |
Report data
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