GENERAL INFO
| Title: | Cypermethrin_beta_CONF69_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457479 |
| 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 | 1.720769 |
| Cl2 | C14 | 1.722378 |
| O3 | C13 | 1.344027 |
| O3 | C15 | 1.426813 |
| O4 | C13 | 1.205685 |
| O5 | C23 | 1.373058 |
| O5 | C20 | 1.366937 |
| N6 | C17 | 1.149859 |
| C7 | C10 | 1.508217 |
| C7 | C9 | 1.515729 |
| C7 | C11 | 1.509529 |
| C7 | C8 | 1.498705 |
| C8 | C12 | 1.466708 |
| C8 | H29 | 1.084158 |
| C8 | C9 | 1.522510 |
| C9 | H30 | 1.083589 |
| C9 | C13 | 1.470675 |
| C10 | H32 | 1.090976 |
| C10 | H31 | 1.091146 |
| C10 | H33 | 1.086859 |
| C11 | H34 | 1.091119 |
| C11 | H36 | 1.088899 |
| C11 | H35 | 1.090825 |
| C12 | C14 | 1.326746 |
| C12 | H37 | 1.083033 |
| C15 | C17 | 1.462492 |
| C15 | H38 | 1.094530 |
| C15 | C16 | 1.509645 |
| C16 | C18 | 1.386692 |
| C16 | C19 | 1.390195 |
| C18 | C20 | 1.388298 |
| C18 | H39 | 1.082675 |
| C19 | H40 | 1.083051 |
| C19 | C21 | 1.385856 |
| C20 | C22 | 1.387655 |
| C21 | C22 | 1.386811 |
| C21 | H41 | 1.081563 |
| C22 | H42 | 1.082463 |
| C23 | C24 | 1.389946 |
| C23 | C25 | 1.388139 |
| C24 | H43 | 1.082572 |
| C24 | C26 | 1.388258 |
| C25 | H44 | 1.082663 |
| C25 | C27 | 1.387079 |
| C26 | C28 | 1.388389 |
| C26 | H45 | 1.082119 |
| C27 | H46 | 1.082057 |
| C27 | C28 | 1.388353 |
| C28 | H47 | 1.081655 |
Solvation input
| CPCM Dielectric | -0.03556150Eh |
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 | -2050.67208104 | Eh |
| Nuclear Repulsion | 2771.95209976 | Eh |
| Electronic Energy | -4822.62418081 | Eh |
| One Electron Energy | -8319.38995608 | Eh |
| Two Electron Energy | 3496.76577527 | Eh |
| Potential Energy | -4095.12880696 | Eh |
| Kinetic Energy | 2044.45672592 | Eh |
| Virial Ratio | 2.00304010 | |
| Dispersion correction | -0.023885806 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.66529 | -8.90508 | -1.23979 |
| y | -3.32787 | 2.62642 | -0.70145 |
| z | 24.24757 | -23.73409 | 0.51347 |
| μ [Debye] | 3.84875 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67208104 | Eh |
| Final Single Point Energy | -2050.69596685 | |
| CPCM Dielectric | -0.0355615 | Eh |
| Nuclear Repulsion | 2771.95209976 | Eh |
| Dispersion correction | -0.023885806 | Eh |
Report data
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