GENERAL INFO
| Title: | Cypermethrin_beta_CONF202_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457384 |
| 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 | 1.721420 |
| Cl2 | C14 | 1.722384 |
| O3 | C15 | 1.425638 |
| O3 | C13 | 1.343088 |
| O4 | C13 | 1.205119 |
| O5 | C20 | 1.367648 |
| O5 | C23 | 1.373414 |
| N6 | C17 | 1.150180 |
| C7 | C10 | 1.508043 |
| C7 | C11 | 1.508580 |
| C7 | C9 | 1.516706 |
| C7 | C8 | 1.503900 |
| C8 | C12 | 1.467870 |
| C8 | H29 | 1.084000 |
| C8 | C9 | 1.511311 |
| C9 | C13 | 1.473728 |
| C9 | H30 | 1.084372 |
| C10 | H32 | 1.091141 |
| C10 | H31 | 1.091326 |
| C10 | H33 | 1.088247 |
| C11 | H34 | 1.091328 |
| C11 | H36 | 1.088888 |
| C11 | H35 | 1.090946 |
| C12 | C14 | 1.326686 |
| C12 | H37 | 1.083429 |
| C15 | C17 | 1.463917 |
| C15 | H38 | 1.094531 |
| C15 | C16 | 1.509110 |
| C16 | C19 | 1.390929 |
| C16 | C18 | 1.386687 |
| C18 | H39 | 1.083181 |
| C18 | C20 | 1.390123 |
| C19 | C21 | 1.384891 |
| C19 | H40 | 1.083018 |
| C20 | C22 | 1.386683 |
| C21 | H41 | 1.081525 |
| C21 | C22 | 1.387275 |
| C22 | H42 | 1.082332 |
| C23 | C24 | 1.389152 |
| C23 | C25 | 1.387379 |
| C24 | H43 | 1.082624 |
| C24 | C26 | 1.387676 |
| C25 | C27 | 1.387561 |
| C25 | H44 | 1.082603 |
| C26 | H45 | 1.082068 |
| C26 | C28 | 1.388512 |
| C27 | C28 | 1.388033 |
| C27 | H46 | 1.082088 |
| C28 | H47 | 1.081666 |
Solvation input
| CPCM Dielectric | -0.03691561Eh |
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 | -2050.67298900 | Eh |
| Nuclear Repulsion | 2688.70534885 | Eh |
| Electronic Energy | -4739.37833785 | Eh |
| One Electron Energy | -8152.95600383 | Eh |
| Two Electron Energy | 3413.57766598 | Eh |
| Potential Energy | -4095.12503046 | Eh |
| Kinetic Energy | 2044.45204147 | Eh |
| Virial Ratio | 2.00304284 | |
| Dispersion correction | -0.022890727 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.77872 | -19.88830 | -0.10958 |
| y | 2.60038 | -3.12449 | -0.52411 |
| z | 20.84670 | -20.72557 | 0.12113 |
| μ [Debye] | 1.39539 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.672989 | Eh |
| Final Single Point Energy | -2050.69587973 | |
| CPCM Dielectric | -0.03691561 | Eh |
| Nuclear Repulsion | 2688.70534885 | Eh |
| Dispersion correction | -0.022890727 | Eh |
Report data
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