GENERAL INFO
| Title: | Permethrin_trans_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/410981 |
| 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 | 1.721390 |
| Cl2 | C13 | 1.723631 |
| O3 | C12 | 1.333510 |
| O3 | C14 | 1.426962 |
| O4 | C12 | 1.206055 |
| O5 | C18 | 1.367038 |
| O5 | C21 | 1.366373 |
| C6 | C7 | 1.505539 |
| C6 | C8 | 1.515864 |
| C6 | C10 | 1.509472 |
| C6 | C9 | 1.509024 |
| C7 | C11 | 1.467661 |
| C7 | H27 | 1.084119 |
| C7 | C8 | 1.510541 |
| C8 | H28 | 1.084666 |
| C8 | C12 | 1.477076 |
| C9 | H31 | 1.091724 |
| C9 | H29 | 1.091811 |
| C9 | H30 | 1.089248 |
| C10 | H33 | 1.088190 |
| C10 | H34 | 1.091796 |
| C10 | H32 | 1.092331 |
| C11 | C13 | 1.326893 |
| C11 | H35 | 1.083594 |
| C14 | H36 | 1.090748 |
| C14 | H37 | 1.092109 |
| C14 | C15 | 1.503941 |
| C15 | C17 | 1.389092 |
| C15 | C16 | 1.390930 |
| C16 | H38 | 1.083695 |
| C16 | C18 | 1.385956 |
| C17 | C19 | 1.388052 |
| C17 | H39 | 1.083128 |
| C18 | C20 | 1.389793 |
| C19 | C20 | 1.386112 |
| C19 | H40 | 1.082410 |
| C20 | H41 | 1.082725 |
| C21 | C22 | 1.388661 |
| C21 | C23 | 1.390261 |
| C22 | H42 | 1.082988 |
| C22 | C24 | 1.386976 |
| C23 | H43 | 1.082957 |
| C23 | C25 | 1.388217 |
| C24 | H44 | 1.082430 |
| C24 | C26 | 1.388397 |
| C25 | H45 | 1.082547 |
| C25 | C26 | 1.388127 |
| C26 | H46 | 1.082016 |
Solvation input
| CPCM Dielectric | -0.02598851Eh |
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 | -1958.44982339 | Eh |
| Nuclear Repulsion | 2495.24775729 | Eh |
| Electronic Energy | -4453.69758068 | Eh |
| One Electron Energy | -7644.23107674 | Eh |
| Two Electron Energy | 3190.53349606 | Eh |
| Potential Energy | -3911.01414295 | Eh |
| Kinetic Energy | 1952.56431956 | Eh |
| Virial Ratio | 2.00301424 | |
| Dispersion correction | -0.023889211 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.45499 | 19.85924 | -0.59575 |
| y | 34.13611 | -33.02666 | 1.10945 |
| z | -1.06999 | 0.27707 | -0.79291 |
| μ [Debye] | 3.78252 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44982339 | Eh |
| Final Single Point Energy | -1958.4737126 | |
| CPCM Dielectric | -0.02598851 | Eh |
| Nuclear Repulsion | 2495.24775729 | Eh |
| Dispersion correction | -0.023889211 | Eh |
Report data
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