GENERAL INFO
| Title: | Permethrin_trans_CONF102_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/411084 |
| 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 | 1.721057 |
| Cl2 | C13 | 1.719768 |
| O3 | C14 | 1.436371 |
| O3 | C12 | 1.333351 |
| O4 | C12 | 1.207912 |
| O5 | C21 | 1.370727 |
| O5 | C18 | 1.365169 |
| C6 | C7 | 1.487541 |
| C6 | C10 | 1.507947 |
| C6 | C8 | 1.518232 |
| C6 | C9 | 1.509167 |
| C7 | H27 | 1.086832 |
| C7 | C8 | 1.520202 |
| C7 | C11 | 1.478019 |
| C8 | H28 | 1.083837 |
| C8 | C12 | 1.474898 |
| C9 | H31 | 1.091735 |
| C9 | H30 | 1.091177 |
| C9 | H29 | 1.090315 |
| C10 | H32 | 1.091452 |
| C10 | H34 | 1.091683 |
| C10 | H33 | 1.087563 |
| C11 | H35 | 1.083960 |
| C11 | C13 | 1.326261 |
| C14 | H36 | 1.090131 |
| C14 | C15 | 1.502110 |
| C14 | H37 | 1.088953 |
| C15 | C16 | 1.391002 |
| C15 | C17 | 1.390011 |
| C16 | C18 | 1.386771 |
| C16 | H38 | 1.084209 |
| C17 | H39 | 1.082149 |
| C17 | C19 | 1.387600 |
| C18 | C20 | 1.390578 |
| C19 | C20 | 1.386316 |
| C19 | H40 | 1.082239 |
| C20 | H41 | 1.082417 |
| C21 | C23 | 1.385889 |
| C21 | C22 | 1.389221 |
| C22 | C24 | 1.386295 |
| C22 | H42 | 1.082445 |
| C23 | C25 | 1.388474 |
| C23 | H43 | 1.082851 |
| C24 | C26 | 1.388677 |
| C24 | H44 | 1.082439 |
| C25 | H45 | 1.082013 |
| C25 | C26 | 1.387359 |
| C26 | H46 | 1.081864 |
Solvation input
| CPCM Dielectric | -0.02319191Eh |
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 | -1958.44529745 | Eh |
| Nuclear Repulsion | 2638.34710072 | Eh |
| Electronic Energy | -4596.79239817 | Eh |
| One Electron Energy | -7931.10580429 | Eh |
| Two Electron Energy | 3334.31340612 | Eh |
| Potential Energy | -3911.03513331 | Eh |
| Kinetic Energy | 1952.58983586 | Eh |
| Virial Ratio | 2.00299882 | |
| Dispersion correction | -0.026301577 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.56315 | 7.26240 | 0.69926 |
| y | -14.66588 | 14.28542 | -0.38046 |
| z | 3.17124 | -2.83867 | 0.33258 |
| μ [Debye] | 2.19291 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1958.44529745 | Eh |
| Final Single Point Energy | -1958.47159903 | |
| CPCM Dielectric | -0.02319191 | Eh |
| Nuclear Repulsion | 2638.34710072 | Eh |
| Dispersion correction | -0.026301577 | Eh |
Report data
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