GENERAL INFO
| Title: | Cypermethrin_beta_CONF334_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457436 |
| 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 | 1.721889 |
| Cl2 | C14 | 1.722677 |
| O3 | C13 | 1.338596 |
| O3 | C15 | 1.426087 |
| O4 | C13 | 1.206458 |
| O5 | C20 | 1.368589 |
| O5 | C23 | 1.374105 |
| N6 | C17 | 1.149715 |
| C7 | C10 | 1.508925 |
| C7 | C9 | 1.514922 |
| C7 | C11 | 1.508617 |
| C7 | C8 | 1.506319 |
| C8 | C9 | 1.511343 |
| C8 | C12 | 1.468360 |
| C8 | H29 | 1.083254 |
| C9 | H30 | 1.084668 |
| C9 | C13 | 1.475845 |
| C10 | H33 | 1.091514 |
| C10 | H32 | 1.088403 |
| C10 | H31 | 1.091157 |
| C11 | H35 | 1.091121 |
| C11 | H34 | 1.091384 |
| C11 | H36 | 1.089076 |
| C12 | H37 | 1.083596 |
| C12 | C14 | 1.326841 |
| C15 | C16 | 1.508445 |
| C15 | C17 | 1.463137 |
| C15 | H38 | 1.094198 |
| C16 | C19 | 1.387853 |
| C16 | C18 | 1.390174 |
| C18 | C20 | 1.386542 |
| C18 | H39 | 1.084293 |
| C19 | C21 | 1.387715 |
| C19 | H40 | 1.082017 |
| C20 | C22 | 1.388665 |
| C21 | H41 | 1.081514 |
| C21 | C22 | 1.385159 |
| C22 | H42 | 1.082368 |
| C23 | C24 | 1.389547 |
| C23 | C25 | 1.387246 |
| C24 | H43 | 1.082746 |
| C24 | C26 | 1.387515 |
| C25 | H44 | 1.082667 |
| C25 | C27 | 1.387891 |
| C26 | H45 | 1.082146 |
| C26 | C28 | 1.388824 |
| C27 | C28 | 1.388150 |
| C27 | H46 | 1.082099 |
| C28 | H47 | 1.081699 |
Solvation input
| CPCM Dielectric | -0.03750617Eh |
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 | -2050.67080557 | Eh |
| Nuclear Repulsion | 2783.80609975 | Eh |
| Electronic Energy | -4834.47690532 | Eh |
| One Electron Energy | -8342.91834678 | Eh |
| Two Electron Energy | 3508.44144146 | Eh |
| Potential Energy | -4095.12250584 | Eh |
| Kinetic Energy | 2044.45170027 | Eh |
| Virial Ratio | 2.00304194 | |
| Dispersion correction | -0.025394275 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.20479 | -18.81224 | 0.39255 |
| y | 13.08882 | -13.51402 | -0.42520 |
| z | 23.35912 | -21.53022 | 1.82890 |
| μ [Debye] | 4.87586 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67080557 | Eh |
| Final Single Point Energy | -2050.69619984 | |
| CPCM Dielectric | -0.03750617 | Eh |
| Nuclear Repulsion | 2783.80609975 | Eh |
| Dispersion correction | -0.025394275 | Eh |
Report data
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