GENERAL INFO
| Title: | Cypermethrin_beta_CONF64_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457474 |
| 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 | 1.722027 |
| Cl2 | C14 | 1.722009 |
| O3 | C13 | 1.343663 |
| O3 | C15 | 1.427341 |
| O4 | C13 | 1.205982 |
| O5 | C23 | 1.374407 |
| O5 | C20 | 1.369513 |
| N6 | C17 | 1.149979 |
| C7 | C10 | 1.508270 |
| C7 | C9 | 1.517057 |
| C7 | C11 | 1.509300 |
| C7 | C8 | 1.498344 |
| C8 | C12 | 1.466956 |
| C8 | H29 | 1.083965 |
| C8 | C9 | 1.520466 |
| C9 | H30 | 1.083639 |
| C9 | C13 | 1.471198 |
| C10 | H32 | 1.090930 |
| C10 | H31 | 1.091298 |
| C10 | H33 | 1.087100 |
| C11 | H34 | 1.091134 |
| C11 | H36 | 1.089026 |
| C11 | H35 | 1.090862 |
| C12 | C14 | 1.327095 |
| C12 | H37 | 1.083545 |
| C15 | C17 | 1.462048 |
| C15 | H38 | 1.094343 |
| C15 | C16 | 1.509322 |
| C16 | C18 | 1.385819 |
| C16 | C19 | 1.390885 |
| C18 | C20 | 1.388265 |
| C18 | H39 | 1.082939 |
| C19 | H40 | 1.083020 |
| C19 | C21 | 1.385354 |
| C20 | C22 | 1.386045 |
| C21 | C22 | 1.387753 |
| C21 | H41 | 1.081483 |
| C22 | H42 | 1.082381 |
| C23 | C24 | 1.389823 |
| C23 | C25 | 1.387434 |
| C24 | H43 | 1.082592 |
| C24 | C26 | 1.387683 |
| C25 | H44 | 1.082505 |
| C25 | C27 | 1.387460 |
| C26 | C28 | 1.388318 |
| C26 | H45 | 1.082031 |
| C27 | H46 | 1.082009 |
| C27 | C28 | 1.387935 |
| C28 | H47 | 1.081689 |
Solvation input
| CPCM Dielectric | -0.03599449Eh |
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 | -2050.67250863 | Eh |
| Nuclear Repulsion | 2790.42170107 | Eh |
| Electronic Energy | -4841.09420970 | Eh |
| One Electron Energy | -8356.34395798 | Eh |
| Two Electron Energy | 3515.24974828 | Eh |
| Potential Energy | -4095.13402368 | Eh |
| Kinetic Energy | 2044.46151505 | Eh |
| Virial Ratio | 2.00303796 | |
| Dispersion correction | -0.024285129 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.63551 | -9.86586 | -1.23035 |
| y | -5.61028 | 4.86475 | -0.74553 |
| z | 20.67862 | -20.45900 | 0.21963 |
| μ [Debye] | 3.69900 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67250863 | Eh |
| Final Single Point Energy | -2050.69679376 | |
| CPCM Dielectric | -0.03599449 | Eh |
| Nuclear Repulsion | 2790.42170107 | Eh |
| Dispersion correction | -0.024285129 | Eh |
Report data
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