GENERAL INFO
| Title: | Cypermethrin_beta_CONF32_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457430 |
| 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 | 1.721121 |
| Cl2 | C14 | 1.722128 |
| O3 | C15 | 1.428263 |
| O3 | C13 | 1.346950 |
| O4 | C13 | 1.205398 |
| O5 | C20 | 1.368398 |
| O5 | C23 | 1.375868 |
| N6 | C17 | 1.149607 |
| C7 | C10 | 1.508252 |
| C7 | C8 | 1.499795 |
| C7 | C11 | 1.509458 |
| C7 | C9 | 1.516497 |
| C8 | C9 | 1.517340 |
| C8 | C12 | 1.467728 |
| C8 | H29 | 1.084113 |
| C9 | H30 | 1.083818 |
| C9 | C13 | 1.471169 |
| C10 | H33 | 1.087059 |
| C10 | H31 | 1.091166 |
| C10 | H32 | 1.091024 |
| C11 | H34 | 1.090896 |
| C11 | H35 | 1.089193 |
| C11 | H36 | 1.091250 |
| C12 | H37 | 1.083683 |
| C12 | C14 | 1.326765 |
| C15 | C17 | 1.462366 |
| C15 | H38 | 1.093707 |
| C15 | C16 | 1.510050 |
| C16 | C18 | 1.390904 |
| C16 | C19 | 1.387702 |
| C18 | C20 | 1.385743 |
| C18 | H39 | 1.083184 |
| C19 | H40 | 1.082231 |
| C19 | C21 | 1.388756 |
| C20 | C22 | 1.388491 |
| C21 | H41 | 1.081508 |
| C21 | C22 | 1.384602 |
| C22 | H42 | 1.082360 |
| C23 | C25 | 1.390099 |
| C23 | C24 | 1.386398 |
| C24 | H43 | 1.082631 |
| C24 | C26 | 1.388297 |
| C25 | H44 | 1.082628 |
| C25 | C27 | 1.387233 |
| C26 | C28 | 1.387713 |
| C26 | H45 | 1.082042 |
| C27 | C28 | 1.389206 |
| C27 | H46 | 1.082233 |
| C28 | H47 | 1.081378 |
Solvation input
| CPCM Dielectric | -0.03371695Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67219358 | Eh |
| Nuclear Repulsion | 2858.79876791 | Eh |
| Electronic Energy | -4909.47096150 | Eh |
| One Electron Energy | -8492.56950145 | Eh |
| Two Electron Energy | 3583.09853995 | Eh |
| Potential Energy | -4095.11648994 | Eh |
| Kinetic Energy | 2044.44429636 | Eh |
| Virial Ratio | 2.00304625 | |
| Dispersion correction | -0.026873033 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.38088 | -13.27727 | -0.89639 |
| y | -10.21352 | 10.21846 | 0.00494 |
| z | 1.41873 | -2.21766 | -0.79893 |
| μ [Debye] | 3.05210 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67219358 | Eh |
| Final Single Point Energy | -2050.69906662 | |
| CPCM Dielectric | -0.03371695 | Eh |
| Nuclear Repulsion | 2858.79876791 | Eh |
| Dispersion correction | -0.026873033 | Eh |
Report data
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