GENERAL INFO
| Title: | Cypermethrin_beta_CONF308_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457266 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.719137 |
| Cl2 | C14 | 1.719764 |
| O3 | C13 | 1.345620 |
| O3 | C15 | 1.426704 |
| O4 | C13 | 1.204239 |
| O5 | C23 | 1.370225 |
| O5 | C20 | 1.361843 |
| N6 | C17 | 1.148299 |
| C7 | C9 | 1.520346 |
| C7 | C10 | 1.508522 |
| C7 | C11 | 1.509517 |
| C7 | C8 | 1.486596 |
| C8 | C9 | 1.519835 |
| C8 | H29 | 1.087285 |
| C8 | C12 | 1.478257 |
| C9 | H30 | 1.083765 |
| C9 | C13 | 1.469605 |
| C10 | H33 | 1.087637 |
| C10 | H31 | 1.091381 |
| C10 | H32 | 1.091629 |
| C11 | H34 | 1.091681 |
| C11 | H35 | 1.091251 |
| C11 | H36 | 1.090573 |
| C12 | C14 | 1.326158 |
| C12 | H37 | 1.083904 |
| C15 | C16 | 1.509179 |
| C15 | H38 | 1.094230 |
| C15 | C17 | 1.463478 |
| C16 | C18 | 1.386046 |
| C16 | C19 | 1.390777 |
| C18 | C20 | 1.389386 |
| C18 | H39 | 1.083227 |
| C19 | H40 | 1.083132 |
| C19 | C21 | 1.384406 |
| C20 | C22 | 1.388915 |
| C21 | C22 | 1.387894 |
| C21 | H41 | 1.081952 |
| C22 | H42 | 1.082384 |
| C23 | C24 | 1.389213 |
| C23 | C25 | 1.386392 |
| C24 | H43 | 1.083051 |
| C24 | C26 | 1.386935 |
| C25 | C27 | 1.388154 |
| C25 | H44 | 1.082959 |
| C26 | C28 | 1.388851 |
| C26 | H45 | 1.082381 |
| C27 | H46 | 1.082354 |
| C27 | C28 | 1.387506 |
| C28 | H47 | 1.082005 |
Solvation input
| CPCM Dielectric | -0.02920673Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68282741 | Eh |
| Nuclear Repulsion | 2829.47203911 | Eh |
| Electronic Energy | -4880.15486652 | Eh |
| One Electron Energy | -8434.97181659 | Eh |
| Two Electron Energy | 3554.81695007 | Eh |
| Potential Energy | -4095.17303574 | Eh |
| Kinetic Energy | 2044.49020833 | Eh |
| Virial Ratio | 2.00302893 | |
| Dispersion correction | -0.026156043 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.67441 | -6.40581 | -1.73140 |
| y | -4.83857 | 4.72180 | -0.11677 |
| z | 14.27829 | -14.12470 | 0.15359 |
| μ [Debye] | 4.42810 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68282741 | Eh |
| Final Single Point Energy | -2050.70898345 | |
| CPCM Dielectric | -0.02920673 | Eh |
| Nuclear Repulsion | 2829.47203911 | Eh |
| Dispersion correction | -0.026156043 | Eh |
Report data
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