GENERAL INFO
| Title: | Cypermethrin_beta_CONF4_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457447 |
| 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 | 1.720773 |
| Cl2 | C14 | 1.721374 |
| O3 | C13 | 1.348045 |
| O3 | C15 | 1.414964 |
| O4 | C13 | 1.204561 |
| O5 | C20 | 1.371335 |
| O5 | C23 | 1.374613 |
| N6 | C17 | 1.149949 |
| C7 | C9 | 1.518094 |
| C7 | C10 | 1.507528 |
| C7 | C8 | 1.500807 |
| C7 | C11 | 1.508725 |
| C8 | C9 | 1.513942 |
| C8 | H29 | 1.084894 |
| C8 | C12 | 1.470987 |
| C9 | C13 | 1.470577 |
| C9 | H30 | 1.084196 |
| C10 | H33 | 1.087394 |
| C10 | H32 | 1.090914 |
| C10 | H31 | 1.091183 |
| C11 | H36 | 1.090991 |
| C11 | H34 | 1.089367 |
| C11 | H35 | 1.091303 |
| C12 | H37 | 1.083785 |
| C12 | C14 | 1.325917 |
| C15 | C16 | 1.515929 |
| C15 | C17 | 1.463849 |
| C15 | H38 | 1.095822 |
| C16 | C19 | 1.390149 |
| C16 | C18 | 1.384345 |
| C18 | H39 | 1.082663 |
| C18 | C20 | 1.389051 |
| C19 | H40 | 1.083013 |
| C19 | C21 | 1.384938 |
| C20 | C22 | 1.384088 |
| C21 | C22 | 1.388303 |
| C21 | H41 | 1.081383 |
| C22 | H42 | 1.082147 |
| C23 | C25 | 1.390448 |
| C23 | C24 | 1.387609 |
| C24 | C26 | 1.387997 |
| C24 | H43 | 1.082594 |
| C25 | H44 | 1.082522 |
| C25 | C27 | 1.387418 |
| C26 | H45 | 1.082072 |
| C26 | C28 | 1.387974 |
| C27 | C28 | 1.388304 |
| C27 | H46 | 1.082071 |
| C28 | H47 | 1.081598 |
Solvation input
| CPCM Dielectric | -0.03658221Eh |
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 | -2050.67243824 | Eh |
| Nuclear Repulsion | 2903.42026972 | Eh |
| Electronic Energy | -4954.09270796 | Eh |
| One Electron Energy | -8582.08305425 | Eh |
| Two Electron Energy | 3627.99034629 | Eh |
| Potential Energy | -4095.12667680 | Eh |
| Kinetic Energy | 2044.45423856 | Eh |
| Virial Ratio | 2.00304150 | |
| Dispersion correction | -0.028841443 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.59924 | -13.35029 | -0.75105 |
| y | -10.99480 | 10.23940 | -0.75539 |
| z | 1.43519 | -0.84784 | 0.58735 |
| μ [Debye] | 3.09189 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67243824 | Eh |
| Final Single Point Energy | -2050.70127968 | |
| CPCM Dielectric | -0.03658221 | Eh |
| Nuclear Repulsion | 2903.42026972 | Eh |
| Dispersion correction | -0.028841443 | Eh |
Report data
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