GENERAL INFO
| Title: | Cypermethrin_beta_CONF33_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457434 |
| 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 | 1.720954 |
| Cl2 | C14 | 1.720460 |
| O3 | C15 | 1.417275 |
| O3 | C13 | 1.347802 |
| O4 | C13 | 1.205595 |
| O5 | C20 | 1.365808 |
| O5 | C23 | 1.375031 |
| N6 | C17 | 1.150147 |
| C7 | C10 | 1.508398 |
| C7 | C8 | 1.490229 |
| C7 | C9 | 1.515223 |
| C7 | C11 | 1.509513 |
| C8 | H29 | 1.084743 |
| C8 | C9 | 1.528787 |
| C8 | C12 | 1.470547 |
| C9 | H30 | 1.083271 |
| C9 | C13 | 1.467241 |
| C10 | H31 | 1.090998 |
| C10 | H32 | 1.091033 |
| C10 | H33 | 1.087312 |
| C11 | H34 | 1.091225 |
| C11 | H35 | 1.090784 |
| C11 | H36 | 1.089441 |
| C12 | H37 | 1.083366 |
| C12 | C14 | 1.327004 |
| C15 | C16 | 1.514260 |
| C15 | C17 | 1.463691 |
| C15 | H38 | 1.095052 |
| C16 | C19 | 1.386412 |
| C16 | C18 | 1.389454 |
| C18 | H39 | 1.082696 |
| C18 | C20 | 1.388469 |
| C19 | H40 | 1.082610 |
| C19 | C21 | 1.387396 |
| C20 | C22 | 1.389695 |
| C21 | H41 | 1.081577 |
| C21 | C22 | 1.384887 |
| C22 | H42 | 1.082354 |
| C23 | C24 | 1.389412 |
| C23 | C25 | 1.386533 |
| C24 | H43 | 1.082824 |
| C24 | C26 | 1.386980 |
| C25 | H44 | 1.081649 |
| C25 | C27 | 1.387965 |
| C26 | C28 | 1.389132 |
| C26 | H45 | 1.082024 |
| C27 | C28 | 1.387635 |
| C27 | H46 | 1.081983 |
| C28 | H47 | 1.081677 |
Solvation input
| CPCM Dielectric | -0.03604569Eh |
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 | -2050.67068570 | Eh |
| Nuclear Repulsion | 2946.04423236 | Eh |
| Electronic Energy | -4996.71491805 | Eh |
| One Electron Energy | -8668.07858910 | Eh |
| Two Electron Energy | 3671.36367105 | Eh |
| Potential Energy | -4095.13615714 | Eh |
| Kinetic Energy | 2044.46547144 | Eh |
| Virial Ratio | 2.00303513 | |
| Dispersion correction | -0.028129326 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.44045 | -3.68705 | -1.24660 |
| y | -16.36854 | 15.19670 | -1.17183 |
| z | -9.00879 | 9.31283 | 0.30404 |
| μ [Debye] | 4.41692 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6706857 | Eh |
| Final Single Point Energy | -2050.69881502 | |
| CPCM Dielectric | -0.03604569 | Eh |
| Nuclear Repulsion | 2946.04423236 | Eh |
| Dispersion correction | -0.028129326 | Eh |
Report data
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