GENERAL INFO
| Title: | Cypermethrin_beta_CONF90_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457331 |
| 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 | 1.721036 |
| Cl2 | C14 | 1.718868 |
| O3 | C15 | 1.423285 |
| O3 | C13 | 1.344057 |
| O4 | C13 | 1.204387 |
| O5 | C23 | 1.369773 |
| O5 | C20 | 1.360450 |
| N6 | C17 | 1.148291 |
| C7 | C10 | 1.507917 |
| C7 | C8 | 1.487822 |
| C7 | C11 | 1.509463 |
| C7 | C9 | 1.522098 |
| C8 | H29 | 1.087730 |
| C8 | C9 | 1.512568 |
| C8 | C12 | 1.478876 |
| C9 | H30 | 1.083947 |
| C9 | C13 | 1.469747 |
| C10 | H32 | 1.091709 |
| C10 | H33 | 1.088055 |
| C10 | H31 | 1.091507 |
| C11 | H35 | 1.091157 |
| C11 | H36 | 1.090832 |
| C11 | H34 | 1.091963 |
| C12 | C14 | 1.325615 |
| C12 | H37 | 1.084184 |
| C15 | H38 | 1.094534 |
| C15 | C17 | 1.464394 |
| C15 | C16 | 1.510226 |
| C16 | C19 | 1.386985 |
| C16 | C18 | 1.388930 |
| C18 | H39 | 1.084434 |
| C18 | C20 | 1.387014 |
| C19 | C21 | 1.387854 |
| C19 | H40 | 1.082393 |
| C20 | C22 | 1.391523 |
| C21 | C22 | 1.385940 |
| C21 | H41 | 1.081996 |
| C22 | H42 | 1.082377 |
| C23 | C24 | 1.386836 |
| C23 | C25 | 1.389381 |
| C24 | H43 | 1.082864 |
| C24 | C26 | 1.387940 |
| C25 | C27 | 1.387197 |
| C25 | H44 | 1.082660 |
| C26 | H45 | 1.082339 |
| C26 | C28 | 1.387712 |
| C27 | H46 | 1.082356 |
| C27 | C28 | 1.388726 |
| C28 | H47 | 1.082032 |
Solvation input
| CPCM Dielectric | -0.02999252Eh |
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 | -2050.68398957 | Eh |
| Nuclear Repulsion | 2850.73851184 | Eh |
| Electronic Energy | -4901.42250142 | Eh |
| One Electron Energy | -8477.47474860 | Eh |
| Two Electron Energy | 3576.05224719 | Eh |
| Potential Energy | -4095.16889247 | Eh |
| Kinetic Energy | 2044.48490290 | Eh |
| Virial Ratio | 2.00303210 | |
| Dispersion correction | -0.026091128 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.57475 | -7.94291 | -1.36816 |
| y | -9.82290 | 9.28768 | -0.53522 |
| z | 5.08334 | -3.51663 | 1.56670 |
| μ [Debye] | 5.45917 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68398957 | Eh |
| Final Single Point Energy | -2050.7100807 | |
| CPCM Dielectric | -0.02999252 | Eh |
| Nuclear Repulsion | 2850.73851184 | Eh |
| Dispersion correction | -0.026091128 | Eh |
Report data
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