GENERAL INFO
| Title: | Cypermethrin_beta_CONF268_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457243 |
| 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 | 1.721227 |
| Cl2 | C14 | 1.722366 |
| O3 | C13 | 1.338664 |
| O3 | C15 | 1.427319 |
| O4 | C13 | 1.204512 |
| O5 | C20 | 1.359851 |
| O5 | C23 | 1.372538 |
| N6 | C17 | 1.148151 |
| C7 | C10 | 1.510294 |
| C7 | C9 | 1.516554 |
| C7 | C11 | 1.509524 |
| C7 | C8 | 1.504419 |
| C8 | C9 | 1.513630 |
| C8 | C12 | 1.469271 |
| C8 | H29 | 1.083982 |
| C9 | H30 | 1.084803 |
| C9 | C13 | 1.474682 |
| C10 | H31 | 1.091983 |
| C10 | H33 | 1.087868 |
| C10 | H32 | 1.091903 |
| C11 | H35 | 1.091737 |
| C11 | H34 | 1.092030 |
| C11 | H36 | 1.089528 |
| C12 | H37 | 1.083620 |
| C12 | C14 | 1.326987 |
| C15 | C16 | 1.509216 |
| C15 | H38 | 1.093717 |
| C15 | C17 | 1.463655 |
| C16 | C19 | 1.386925 |
| C16 | C18 | 1.392173 |
| C18 | C20 | 1.387334 |
| C18 | H39 | 1.084074 |
| C19 | H40 | 1.081789 |
| C19 | C21 | 1.388729 |
| C20 | C22 | 1.392191 |
| C21 | H41 | 1.082173 |
| C21 | C22 | 1.382621 |
| C22 | H42 | 1.083016 |
| C23 | C24 | 1.385652 |
| C23 | C25 | 1.388619 |
| C24 | H43 | 1.082858 |
| C24 | C26 | 1.388562 |
| C25 | H44 | 1.083301 |
| C25 | C27 | 1.386946 |
| C26 | C28 | 1.387593 |
| C26 | H45 | 1.082462 |
| C27 | C28 | 1.389258 |
| C27 | H46 | 1.082387 |
| C28 | H47 | 1.082183 |
Solvation input
| CPCM Dielectric | -0.03144370Eh |
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 | -2050.68444537 | Eh |
| Nuclear Repulsion | 2808.76631867 | Eh |
| Electronic Energy | -4859.45076404 | Eh |
| One Electron Energy | -8392.52697259 | Eh |
| Two Electron Energy | 3533.07620855 | Eh |
| Potential Energy | -4095.15178803 | Eh |
| Kinetic Energy | 2044.46734266 | Eh |
| Virial Ratio | 2.00304094 | |
| Dispersion correction | -0.026472508 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.65460 | -14.92225 | -0.26765 |
| y | 15.31104 | -15.47803 | -0.16699 |
| z | 25.00864 | -22.92124 | 2.08740 |
| μ [Debye] | 5.36601 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68444537 | Eh |
| Final Single Point Energy | -2050.71091788 | |
| CPCM Dielectric | -0.0314437 | Eh |
| Nuclear Repulsion | 2808.76631867 | Eh |
| Dispersion correction | -0.026472508 | Eh |
Report data
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