GENERAL INFO
| Title: | Cypermethrin_beta_CONF73_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457483 |
| 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 | 1.720368 |
| Cl2 | C14 | 1.718953 |
| O3 | C15 | 1.424604 |
| O3 | C13 | 1.346597 |
| O4 | C13 | 1.206269 |
| O5 | C20 | 1.368304 |
| O5 | C23 | 1.374447 |
| N6 | C17 | 1.150132 |
| C7 | C10 | 1.508148 |
| C7 | C9 | 1.521322 |
| C7 | C11 | 1.509279 |
| C7 | C8 | 1.485488 |
| C8 | C12 | 1.477950 |
| C8 | H29 | 1.087051 |
| C8 | C9 | 1.521798 |
| C9 | H30 | 1.083704 |
| C9 | C13 | 1.467961 |
| C10 | H32 | 1.091118 |
| C10 | H31 | 1.090992 |
| C10 | H33 | 1.086991 |
| C11 | H36 | 1.091523 |
| C11 | H35 | 1.090319 |
| C11 | H34 | 1.090980 |
| C12 | C14 | 1.326396 |
| C12 | H37 | 1.084170 |
| C15 | C17 | 1.462926 |
| C15 | H38 | 1.094515 |
| C15 | C16 | 1.510258 |
| C16 | C19 | 1.390325 |
| C16 | C18 | 1.385426 |
| C18 | H39 | 1.083031 |
| C18 | C20 | 1.388605 |
| C19 | C21 | 1.385888 |
| C19 | H40 | 1.082853 |
| C20 | C22 | 1.386794 |
| C21 | C22 | 1.387546 |
| C21 | H41 | 1.081579 |
| C22 | H42 | 1.082419 |
| C23 | C25 | 1.390531 |
| C23 | C24 | 1.387705 |
| C24 | H43 | 1.082992 |
| C24 | C26 | 1.387748 |
| C25 | H44 | 1.083038 |
| C25 | C27 | 1.387672 |
| C26 | H45 | 1.082326 |
| C26 | C28 | 1.388599 |
| C27 | C28 | 1.388836 |
| C27 | H46 | 1.082367 |
| C28 | H47 | 1.081768 |
Solvation input
| CPCM Dielectric | -0.03513559Eh |
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 | -2050.67018602 | Eh |
| Nuclear Repulsion | 2862.07224920 | Eh |
| Electronic Energy | -4912.74243522 | Eh |
| One Electron Energy | -8499.99284354 | Eh |
| Two Electron Energy | 3587.25040832 | Eh |
| Potential Energy | -4095.12648431 | Eh |
| Kinetic Energy | 2044.45629828 | Eh |
| Virial Ratio | 2.00303938 | |
| Dispersion correction | -0.026667896 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.62051 | 1.47505 | -2.14546 |
| y | -1.17708 | 0.44490 | -0.73218 |
| z | 28.62992 | -27.72125 | 0.90867 |
| μ [Debye] | 6.20779 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67018602 | Eh |
| Final Single Point Energy | -2050.69685392 | |
| CPCM Dielectric | -0.03513559 | Eh |
| Nuclear Repulsion | 2862.0722492 | Eh |
| Dispersion correction | -0.026667896 | Eh |
Report data
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