GENERAL INFO
| Title: | Cypermethrin_beta_CONF142_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457360 |
| 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 | 1.722525 |
| Cl2 | C14 | 1.722379 |
| O3 | C15 | 1.426066 |
| O3 | C13 | 1.339945 |
| O4 | C13 | 1.205491 |
| O5 | C20 | 1.366214 |
| O5 | C23 | 1.377271 |
| N6 | C17 | 1.149879 |
| C7 | C10 | 1.509450 |
| C7 | C9 | 1.515301 |
| C7 | C11 | 1.508347 |
| C7 | C8 | 1.507238 |
| C8 | C9 | 1.510187 |
| C8 | C12 | 1.468230 |
| C8 | H29 | 1.083194 |
| C9 | H30 | 1.084787 |
| C9 | C13 | 1.476284 |
| C10 | H32 | 1.091216 |
| C10 | H33 | 1.089258 |
| C10 | H31 | 1.091626 |
| C11 | H35 | 1.091126 |
| C11 | H34 | 1.091277 |
| C11 | H36 | 1.089087 |
| C12 | H37 | 1.083633 |
| C12 | C14 | 1.326844 |
| C15 | C17 | 1.463493 |
| C15 | H38 | 1.093197 |
| C15 | C16 | 1.506301 |
| C16 | C19 | 1.386515 |
| C16 | C18 | 1.390867 |
| C18 | C20 | 1.386301 |
| C18 | H39 | 1.083991 |
| C19 | H40 | 1.082109 |
| C19 | C21 | 1.388952 |
| C20 | C22 | 1.390852 |
| C21 | H41 | 1.081557 |
| C21 | C22 | 1.384170 |
| C22 | H42 | 1.082450 |
| C23 | C25 | 1.385558 |
| C23 | C24 | 1.389308 |
| C24 | H43 | 1.083317 |
| C24 | C26 | 1.387029 |
| C25 | H44 | 1.082563 |
| C25 | C27 | 1.388966 |
| C26 | C28 | 1.389586 |
| C26 | H45 | 1.081765 |
| C27 | C28 | 1.387674 |
| C27 | H46 | 1.082061 |
| C28 | H47 | 1.081799 |
Solvation input
| CPCM Dielectric | -0.03739461Eh |
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 | -2050.67023490 | Eh |
| Nuclear Repulsion | 2877.15403923 | Eh |
| Electronic Energy | -4927.82427413 | Eh |
| One Electron Energy | -8528.94916373 | Eh |
| Two Electron Energy | 3601.12488960 | Eh |
| Potential Energy | -4095.11913074 | Eh |
| Kinetic Energy | 2044.44889584 | Eh |
| Virial Ratio | 2.00304304 | |
| Dispersion correction | -0.027870143 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.23258 | -15.68399 | -0.45141 |
| y | -0.28888 | -0.24589 | -0.53477 |
| z | 22.55157 | -20.06643 | 2.48513 |
| μ [Debye] | 6.56239 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6702349 | Eh |
| Final Single Point Energy | -2050.69810504 | |
| CPCM Dielectric | -0.03739461 | Eh |
| Nuclear Repulsion | 2877.15403923 | Eh |
| Dispersion correction | -0.027870143 | Eh |
Report data
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