GENERAL INFO
| Title: | Cypermethrin_beta_CONF221_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457222 |
| 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 | 1.721966 |
| Cl2 | C14 | 1.723126 |
| O3 | C15 | 1.424291 |
| O3 | C13 | 1.342357 |
| O4 | C13 | 1.202915 |
| O5 | C20 | 1.359301 |
| O5 | C23 | 1.375804 |
| N6 | C17 | 1.148563 |
| C7 | C9 | 1.516176 |
| C7 | C10 | 1.508805 |
| C7 | C11 | 1.508806 |
| C7 | C8 | 1.503715 |
| C8 | C9 | 1.513320 |
| C8 | H29 | 1.084066 |
| C8 | C12 | 1.467791 |
| C9 | H30 | 1.084263 |
| C9 | C13 | 1.474132 |
| C10 | H32 | 1.091467 |
| C10 | H31 | 1.091729 |
| C10 | H33 | 1.088400 |
| C11 | H36 | 1.091223 |
| C11 | H35 | 1.089062 |
| C11 | H34 | 1.090973 |
| C12 | H37 | 1.083701 |
| C12 | C14 | 1.327038 |
| C15 | C17 | 1.463694 |
| C15 | H38 | 1.093926 |
| C15 | C16 | 1.509359 |
| C16 | C18 | 1.388655 |
| C16 | C19 | 1.388320 |
| C18 | H39 | 1.082419 |
| C18 | C20 | 1.389323 |
| C19 | C21 | 1.387018 |
| C19 | H40 | 1.083099 |
| C20 | C22 | 1.390647 |
| C21 | H41 | 1.081844 |
| C21 | C22 | 1.384643 |
| C22 | H42 | 1.082770 |
| C23 | C25 | 1.386990 |
| C23 | C24 | 1.385513 |
| C24 | H43 | 1.082851 |
| C24 | C26 | 1.388466 |
| C25 | H44 | 1.082952 |
| C25 | C27 | 1.387543 |
| C26 | H45 | 1.082135 |
| C26 | C28 | 1.387936 |
| C27 | C28 | 1.388561 |
| C27 | H46 | 1.082291 |
| C28 | H47 | 1.082072 |
Solvation input
| CPCM Dielectric | -0.03104567Eh |
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 | -2050.68685083 | Eh |
| Nuclear Repulsion | 2717.67748808 | Eh |
| Electronic Energy | -4768.36433891 | Eh |
| One Electron Energy | -8210.99828129 | Eh |
| Two Electron Energy | 3442.63394238 | Eh |
| Potential Energy | -4095.16667783 | Eh |
| Kinetic Energy | 2044.47982700 | Eh |
| Virial Ratio | 2.00303599 | |
| Dispersion correction | -0.023111409 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.99118 | -15.61875 | -0.62758 |
| y | -0.64712 | 0.27037 | -0.37675 |
| z | 23.01158 | -22.58710 | 0.42448 |
| μ [Debye] | 2.15075 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68685083 | Eh |
| Final Single Point Energy | -2050.70996224 | |
| CPCM Dielectric | -0.03104567 | Eh |
| Nuclear Repulsion | 2717.67748808 | Eh |
| Dispersion correction | -0.023111409 | Eh |
Report data
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