GENERAL INFO
| Title: | Cypermethrin_beta_CONF82_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457489 |
| 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 | 1.721147 |
| Cl2 | C14 | 1.722671 |
| O3 | C15 | 1.422557 |
| O3 | C13 | 1.344869 |
| O4 | C13 | 1.205769 |
| O5 | C20 | 1.368106 |
| O5 | C23 | 1.374302 |
| N6 | C17 | 1.150007 |
| C7 | C10 | 1.508938 |
| C7 | C11 | 1.509753 |
| C7 | C8 | 1.499558 |
| C7 | C9 | 1.515093 |
| C8 | H29 | 1.084130 |
| C8 | C9 | 1.520472 |
| C8 | C12 | 1.467032 |
| C9 | H30 | 1.083801 |
| C9 | C13 | 1.470772 |
| C10 | H33 | 1.086865 |
| C10 | H32 | 1.090847 |
| C10 | H31 | 1.091042 |
| C11 | H36 | 1.091239 |
| C11 | H34 | 1.090892 |
| C11 | H35 | 1.088812 |
| C12 | H37 | 1.083409 |
| C12 | C14 | 1.326665 |
| C15 | C17 | 1.464000 |
| C15 | H38 | 1.095015 |
| C15 | C16 | 1.510599 |
| C16 | C18 | 1.385257 |
| C16 | C19 | 1.389862 |
| C18 | H39 | 1.082980 |
| C18 | C20 | 1.388625 |
| C19 | H40 | 1.082672 |
| C19 | C21 | 1.385630 |
| C20 | C22 | 1.386799 |
| C21 | H41 | 1.081569 |
| C21 | C22 | 1.387487 |
| C22 | H42 | 1.082346 |
| C23 | C25 | 1.388812 |
| C23 | C24 | 1.386361 |
| C24 | H43 | 1.081885 |
| C24 | C26 | 1.387539 |
| C25 | C27 | 1.386963 |
| C25 | H44 | 1.082479 |
| C26 | C28 | 1.386851 |
| C26 | H45 | 1.081595 |
| C27 | C28 | 1.388188 |
| C27 | H46 | 1.081361 |
| C28 | H47 | 1.081414 |
Solvation input
| CPCM Dielectric | -0.03698702Eh |
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 | -2050.67218596 | Eh |
| Nuclear Repulsion | 2743.60974832 | Eh |
| Electronic Energy | -4794.28193428 | Eh |
| One Electron Energy | -8262.69491448 | Eh |
| Two Electron Energy | 3468.41298020 | Eh |
| Potential Energy | -4095.14691248 | Eh |
| Kinetic Energy | 2044.47472652 | Eh |
| Virial Ratio | 2.00303132 | |
| Dispersion correction | -0.023582854 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.40441 | -10.60167 | -1.19726 |
| y | 1.63781 | -2.40202 | -0.76421 |
| z | 26.05627 | -25.29410 | 0.76218 |
| μ [Debye] | 4.09723 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67218596 | Eh |
| Final Single Point Energy | -2050.69576881 | |
| CPCM Dielectric | -0.03698702 | Eh |
| Nuclear Repulsion | 2743.60974832 | Eh |
| Dispersion correction | -0.023582854 | Eh |
Report data
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