GENERAL INFO
| Title: | Permethrin_trans_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/461402 |
| 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 | 1.721110 |
| Cl2 | C13 | 1.723531 |
| O3 | C14 | 1.421186 |
| O3 | C12 | 1.335045 |
| O4 | C12 | 1.206140 |
| O5 | C18 | 1.364581 |
| O5 | C21 | 1.371456 |
| C6 | C9 | 1.509889 |
| C6 | C7 | 1.501286 |
| C6 | C10 | 1.509148 |
| C6 | C8 | 1.513360 |
| C7 | H27 | 1.084093 |
| C7 | C11 | 1.467030 |
| C7 | C8 | 1.519217 |
| C8 | C12 | 1.477331 |
| C8 | H28 | 1.084108 |
| C9 | H30 | 1.089332 |
| C9 | H29 | 1.091595 |
| C9 | H31 | 1.091539 |
| C10 | H33 | 1.091779 |
| C10 | H34 | 1.087543 |
| C10 | H32 | 1.091623 |
| C11 | H35 | 1.083544 |
| C11 | C13 | 1.327268 |
| C14 | C15 | 1.506769 |
| C14 | H37 | 1.090483 |
| C14 | H36 | 1.092291 |
| C15 | C16 | 1.387903 |
| C15 | C17 | 1.392780 |
| C16 | C18 | 1.391258 |
| C16 | H38 | 1.081768 |
| C17 | H39 | 1.083650 |
| C17 | C19 | 1.385265 |
| C18 | C20 | 1.386583 |
| C19 | C20 | 1.387106 |
| C19 | H40 | 1.082352 |
| C20 | H41 | 1.082666 |
| C21 | C23 | 1.389511 |
| C21 | C22 | 1.386191 |
| C22 | H42 | 1.082850 |
| C22 | C24 | 1.388577 |
| C23 | H43 | 1.083131 |
| C23 | C25 | 1.386820 |
| C24 | C26 | 1.387483 |
| C24 | H44 | 1.081941 |
| C25 | C26 | 1.389111 |
| C25 | H45 | 1.082483 |
| C26 | H46 | 1.081786 |
Solvation input
| CPCM Dielectric | -0.02571226Eh |
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 | -1958.44973112 | Eh |
| Nuclear Repulsion | 2638.12643010 | Eh |
| Electronic Energy | -4596.57616122 | Eh |
| One Electron Energy | -7930.18632926 | Eh |
| Two Electron Energy | 3333.61016804 | Eh |
| Potential Energy | -3911.00386048 | Eh |
| Kinetic Energy | 1952.55412935 | Eh |
| Virial Ratio | 2.00301943 | |
| Dispersion correction | -0.026001593 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.36349 | 16.24777 | -0.11572 |
| y | -19.03233 | 17.67926 | -1.35307 |
| z | 10.91440 | -9.18165 | 1.73275 |
| μ [Debye] | 5.59577 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44973112 | Eh |
| Final Single Point Energy | -1958.47573271 | |
| CPCM Dielectric | -0.02571226 | Eh |
| Nuclear Repulsion | 2638.1264301 | Eh |
| Dispersion correction | -0.026001593 | Eh |
Report data
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