GENERAL INFO
| Title: | Cypermethrin_beta_CONF101_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457340 |
| 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 | 1.721752 |
| Cl2 | C14 | 1.722208 |
| O3 | C15 | 1.425522 |
| O3 | C13 | 1.343580 |
| O4 | C13 | 1.204755 |
| O5 | C20 | 1.367079 |
| O5 | C23 | 1.375125 |
| N6 | C17 | 1.149890 |
| C7 | C8 | 1.504714 |
| C7 | C10 | 1.507858 |
| C7 | C11 | 1.508316 |
| C7 | C9 | 1.515697 |
| C8 | C9 | 1.509559 |
| C8 | C12 | 1.467696 |
| C8 | H29 | 1.084021 |
| C9 | C13 | 1.473919 |
| C9 | H30 | 1.084619 |
| C10 | H33 | 1.088625 |
| C10 | H31 | 1.091321 |
| C10 | H32 | 1.091096 |
| C11 | H34 | 1.091051 |
| C11 | H36 | 1.091343 |
| C11 | H35 | 1.088954 |
| C12 | H37 | 1.083480 |
| C12 | C14 | 1.326686 |
| C15 | C16 | 1.508326 |
| C15 | C17 | 1.463465 |
| C15 | H38 | 1.093922 |
| C16 | C18 | 1.390589 |
| C16 | C19 | 1.387053 |
| C18 | H39 | 1.083961 |
| C18 | C20 | 1.386412 |
| C19 | C21 | 1.388366 |
| C19 | H40 | 1.082036 |
| C20 | C22 | 1.389841 |
| C21 | H41 | 1.081526 |
| C21 | C22 | 1.384613 |
| C22 | H42 | 1.082471 |
| C23 | C24 | 1.389553 |
| C23 | C25 | 1.386420 |
| C24 | H43 | 1.082679 |
| C24 | C26 | 1.387003 |
| C25 | C27 | 1.388145 |
| C25 | H44 | 1.082686 |
| C26 | C28 | 1.388860 |
| C26 | H45 | 1.082145 |
| C27 | H46 | 1.082026 |
| C27 | C28 | 1.387794 |
| C28 | H47 | 1.081700 |
Solvation input
| CPCM Dielectric | -0.03604640Eh |
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 | -2050.67283958 | Eh |
| Nuclear Repulsion | 2697.80739036 | Eh |
| Electronic Energy | -4748.48022993 | Eh |
| One Electron Energy | -8171.19249315 | Eh |
| Two Electron Energy | 3422.71226322 | Eh |
| Potential Energy | -4095.13165108 | Eh |
| Kinetic Energy | 2044.45881151 | Eh |
| Virial Ratio | 2.00303945 | |
| Dispersion correction | -0.023150737 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.90996 | -14.33012 | -0.42016 |
| y | 10.96643 | -11.00932 | -0.04289 |
| z | -24.32895 | 23.99204 | -0.33691 |
| μ [Debye] | 1.37324 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67283958 | Eh |
| Final Single Point Energy | -2050.69599031 | |
| CPCM Dielectric | -0.0360464 | Eh |
| Nuclear Repulsion | 2697.80739036 | Eh |
| Dispersion correction | -0.023150737 | Eh |
Report data
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