GENERAL INFO
| Title: | Cypermethrin_beta_CONF288_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457420 |
| 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 | 1.721144 |
| Cl2 | C14 | 1.722045 |
| O3 | C13 | 1.345193 |
| O3 | C15 | 1.420682 |
| O4 | C13 | 1.204914 |
| O5 | C23 | 1.374122 |
| O5 | C20 | 1.366491 |
| N6 | C17 | 1.150099 |
| C7 | C8 | 1.502025 |
| C7 | C10 | 1.507792 |
| C7 | C11 | 1.508200 |
| C7 | C9 | 1.517274 |
| C8 | C12 | 1.467094 |
| C8 | H29 | 1.083884 |
| C8 | C9 | 1.513538 |
| C9 | H30 | 1.084153 |
| C9 | C13 | 1.472618 |
| C10 | H32 | 1.091160 |
| C10 | H33 | 1.088104 |
| C10 | H31 | 1.091336 |
| C11 | H35 | 1.090929 |
| C11 | H36 | 1.089081 |
| C11 | H34 | 1.091212 |
| C12 | C14 | 1.326840 |
| C12 | H37 | 1.083289 |
| C15 | C17 | 1.463430 |
| C15 | H38 | 1.094875 |
| C15 | C16 | 1.510398 |
| C16 | C19 | 1.386501 |
| C16 | C18 | 1.388765 |
| C18 | H39 | 1.083786 |
| C18 | C20 | 1.386732 |
| C19 | H40 | 1.082287 |
| C19 | C21 | 1.387475 |
| C20 | C22 | 1.391005 |
| C21 | C22 | 1.385610 |
| C21 | H41 | 1.081570 |
| C22 | H42 | 1.082037 |
| C23 | C24 | 1.386977 |
| C23 | C25 | 1.389361 |
| C24 | C26 | 1.387815 |
| C24 | H43 | 1.082563 |
| C25 | C27 | 1.387704 |
| C25 | H44 | 1.082681 |
| C26 | H45 | 1.081996 |
| C26 | C28 | 1.387959 |
| C27 | H46 | 1.082069 |
| C27 | C28 | 1.388657 |
| C28 | H47 | 1.081727 |
Solvation input
| CPCM Dielectric | -0.03732290Eh |
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 | -2050.67298066 | Eh |
| Nuclear Repulsion | 2705.49616807 | Eh |
| Electronic Energy | -4756.16914873 | Eh |
| One Electron Energy | -8186.52427471 | Eh |
| Two Electron Energy | 3430.35512598 | Eh |
| Potential Energy | -4095.12984148 | Eh |
| Kinetic Energy | 2044.45686082 | Eh |
| Virial Ratio | 2.00304047 | |
| Dispersion correction | -0.022743990 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.60976 | -18.25874 | -0.64898 |
| y | 0.48709 | -0.57476 | -0.08766 |
| z | -5.23940 | 5.82653 | 0.58713 |
| μ [Debye] | 2.23560 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67298066 | Eh |
| Final Single Point Energy | -2050.69572465 | |
| CPCM Dielectric | -0.0373229 | Eh |
| Nuclear Repulsion | 2705.49616807 | Eh |
| Dispersion correction | -0.022743990 | Eh |
Report data
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