GENERAL INFO
| Title: | Cypermethrin_beta_CONF119_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457169 |
| 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 | 1.721525 |
| Cl2 | C14 | 1.722638 |
| O3 | C13 | 1.343365 |
| O3 | C15 | 1.423723 |
| O4 | C13 | 1.203584 |
| O5 | C23 | 1.369359 |
| O5 | C20 | 1.362679 |
| N6 | C17 | 1.148334 |
| C7 | C8 | 1.500149 |
| C7 | C10 | 1.508739 |
| C7 | C11 | 1.509422 |
| C7 | C9 | 1.516853 |
| C8 | H29 | 1.084092 |
| C8 | C9 | 1.517563 |
| C8 | C12 | 1.467067 |
| C9 | H30 | 1.084052 |
| C9 | C13 | 1.472829 |
| C10 | H32 | 1.091716 |
| C10 | H33 | 1.087844 |
| C10 | H31 | 1.091844 |
| C11 | H36 | 1.091413 |
| C11 | H34 | 1.089397 |
| C11 | H35 | 1.091806 |
| C12 | H37 | 1.083503 |
| C12 | C14 | 1.326854 |
| C15 | C17 | 1.464729 |
| C15 | H38 | 1.094739 |
| C15 | C16 | 1.510134 |
| C16 | C19 | 1.386682 |
| C16 | C18 | 1.390444 |
| C18 | C20 | 1.387216 |
| C18 | H39 | 1.084367 |
| C19 | C21 | 1.387767 |
| C19 | H40 | 1.082281 |
| C20 | C22 | 1.389767 |
| C21 | C22 | 1.384288 |
| C21 | H41 | 1.081879 |
| C22 | H42 | 1.082799 |
| C23 | C24 | 1.389901 |
| C23 | C25 | 1.387423 |
| C24 | H43 | 1.082975 |
| C24 | C26 | 1.387416 |
| C25 | C27 | 1.387650 |
| C25 | H44 | 1.082963 |
| C26 | C28 | 1.388569 |
| C26 | H45 | 1.082453 |
| C27 | C28 | 1.387891 |
| C27 | H46 | 1.082417 |
| C28 | H47 | 1.082028 |
Solvation input
| CPCM Dielectric | -0.03097495Eh |
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 | -2050.68690847 | Eh |
| Nuclear Repulsion | 2728.18113886 | Eh |
| Electronic Energy | -4778.86804732 | Eh |
| One Electron Energy | -8232.04586055 | Eh |
| Two Electron Energy | 3453.17781323 | Eh |
| Potential Energy | -4095.15776024 | Eh |
| Kinetic Energy | 2044.47085177 | Eh |
| Virial Ratio | 2.00304042 | |
| Dispersion correction | -0.023121131 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.99551 | -16.32232 | -0.32680 |
| y | -0.30038 | -0.39060 | -0.69099 |
| z | -19.53209 | 19.31616 | -0.21593 |
| μ [Debye] | 2.01891 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68690847 | Eh |
| Final Single Point Energy | -2050.7100296 | |
| CPCM Dielectric | -0.03097495 | Eh |
| Nuclear Repulsion | 2728.18113886 | Eh |
| Dispersion correction | -0.023121131 | Eh |
Report data
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