GENERAL INFO
| Title: | Cypermethrin_beta_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457338 |
| 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 | 1.714193 |
| Cl2 | C14 | 1.723139 |
| O3 | C15 | 1.415966 |
| O3 | C13 | 1.348398 |
| O4 | C13 | 1.205639 |
| O5 | C20 | 1.370317 |
| O5 | C23 | 1.375513 |
| N6 | C17 | 1.149946 |
| C7 | C8 | 1.490561 |
| C7 | C10 | 1.507390 |
| C7 | C9 | 1.524407 |
| C7 | C11 | 1.509350 |
| C8 | H29 | 1.088175 |
| C8 | C9 | 1.511411 |
| C8 | C12 | 1.478093 |
| C9 | H30 | 1.082731 |
| C9 | C13 | 1.469844 |
| C10 | H32 | 1.091267 |
| C10 | H33 | 1.086977 |
| C10 | H31 | 1.091272 |
| C11 | H35 | 1.091403 |
| C11 | H36 | 1.090926 |
| C11 | H34 | 1.090239 |
| C12 | C14 | 1.324889 |
| C12 | H37 | 1.084572 |
| C15 | H38 | 1.095942 |
| C15 | C16 | 1.516938 |
| C15 | C17 | 1.463846 |
| C16 | C19 | 1.390050 |
| C16 | C18 | 1.384354 |
| C18 | C20 | 1.388785 |
| C18 | H39 | 1.082158 |
| C19 | C21 | 1.385406 |
| C19 | H40 | 1.083050 |
| C20 | C22 | 1.385315 |
| C21 | C22 | 1.387994 |
| C21 | H41 | 1.081647 |
| C22 | H42 | 1.082305 |
| C23 | C25 | 1.390304 |
| C23 | C24 | 1.387591 |
| C24 | H43 | 1.082698 |
| C24 | C26 | 1.386924 |
| C25 | H44 | 1.082343 |
| C25 | C27 | 1.387734 |
| C26 | C28 | 1.387627 |
| C26 | H45 | 1.082159 |
| C27 | C28 | 1.387827 |
| C27 | H46 | 1.082405 |
| C28 | H47 | 1.081655 |
Solvation input
| CPCM Dielectric | -0.03517870Eh |
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 | -2050.66815235 | Eh |
| Nuclear Repulsion | 3007.19557290 | Eh |
| Electronic Energy | -5057.86372525 | Eh |
| One Electron Energy | -8790.11349658 | Eh |
| Two Electron Energy | 3732.24977134 | Eh |
| Potential Energy | -4095.13848730 | Eh |
| Kinetic Energy | 2044.47033495 | Eh |
| Virial Ratio | 2.00303150 | |
| Dispersion correction | -0.031889650 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.31270 | -4.66260 | -1.34991 |
| y | -13.60574 | 12.62469 | -0.98105 |
| z | 18.70204 | -16.82897 | 1.87307 |
| μ [Debye] | 6.37636 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66815235 | Eh |
| Final Single Point Energy | -2050.700042 | |
| CPCM Dielectric | -0.0351787 | Eh |
| Nuclear Repulsion | 3007.1955729 | Eh |
| Dispersion correction | -0.031889650 | Eh |
Report data
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