GENERAL INFO
| Title: | Cypermethrin_beta_CONF117_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457347 |
| 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 | 1.721268 |
| Cl2 | C14 | 1.719507 |
| O3 | C13 | 1.346265 |
| O3 | C15 | 1.424886 |
| O4 | C13 | 1.206264 |
| O5 | C23 | 1.375551 |
| O5 | C20 | 1.368663 |
| N6 | C17 | 1.150091 |
| C7 | C8 | 1.486577 |
| C7 | C10 | 1.507707 |
| C7 | C11 | 1.509387 |
| C7 | C9 | 1.522477 |
| C8 | H29 | 1.087362 |
| C8 | C12 | 1.478644 |
| C8 | C9 | 1.516930 |
| C9 | H30 | 1.083641 |
| C9 | C13 | 1.468113 |
| C10 | H33 | 1.087406 |
| C10 | H32 | 1.091338 |
| C10 | H31 | 1.091170 |
| C11 | H35 | 1.090823 |
| C11 | H36 | 1.090391 |
| C11 | H34 | 1.091332 |
| C12 | H37 | 1.083930 |
| C12 | C14 | 1.325538 |
| C15 | C17 | 1.463209 |
| C15 | H38 | 1.094018 |
| C15 | C16 | 1.509702 |
| C16 | C19 | 1.387102 |
| C16 | C18 | 1.390141 |
| C18 | C20 | 1.386738 |
| C18 | H39 | 1.084232 |
| C19 | C21 | 1.387942 |
| C19 | H40 | 1.082097 |
| C20 | C22 | 1.388919 |
| C21 | C22 | 1.385250 |
| C21 | H41 | 1.081531 |
| C22 | H42 | 1.082490 |
| C23 | C25 | 1.389646 |
| C23 | C24 | 1.386285 |
| C24 | H43 | 1.082695 |
| C24 | C26 | 1.388703 |
| C25 | H44 | 1.083070 |
| C25 | C27 | 1.387111 |
| C26 | C28 | 1.388016 |
| C26 | H45 | 1.082174 |
| C27 | C28 | 1.389303 |
| C27 | H46 | 1.082177 |
| C28 | H47 | 1.081868 |
Solvation input
| CPCM Dielectric | -0.03532715Eh |
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 | -2050.67066078 | Eh |
| Nuclear Repulsion | 2891.33913982 | Eh |
| Electronic Energy | -4942.00980060 | Eh |
| One Electron Energy | -8559.09726704 | Eh |
| Two Electron Energy | 3617.08746644 | Eh |
| Potential Energy | -4095.13219704 | Eh |
| Kinetic Energy | 2044.46153626 | Eh |
| Virial Ratio | 2.00303705 | |
| Dispersion correction | -0.026801771 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.84414 | -8.72123 | -0.87709 |
| y | -13.39752 | 12.10277 | -1.29476 |
| z | -8.78427 | 9.37582 | 0.59155 |
| μ [Debye] | 4.24991 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67066078 | Eh |
| Final Single Point Energy | -2050.69746255 | |
| CPCM Dielectric | -0.03532715 | Eh |
| Nuclear Repulsion | 2891.33913982 | Eh |
| Dispersion correction | -0.026801771 | Eh |
Report data
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