GENERAL INFO
| Title: | Cypermethrin_zeta_CONF29_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458273 |
| 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 | 1.721044 |
| Cl2 | C14 | 1.722331 |
| O3 | C15 | 1.418729 |
| O3 | C13 | 1.349073 |
| O4 | C13 | 1.203430 |
| O5 | C20 | 1.367405 |
| O5 | C23 | 1.375027 |
| N6 | C17 | 1.149592 |
| C7 | C8 | 1.502784 |
| C7 | C11 | 1.508935 |
| C7 | C10 | 1.508500 |
| C7 | C9 | 1.518055 |
| C8 | C12 | 1.467418 |
| C8 | H29 | 1.083799 |
| C8 | C9 | 1.511672 |
| C9 | H30 | 1.084140 |
| C9 | C13 | 1.471741 |
| C10 | H33 | 1.087961 |
| C10 | H31 | 1.091803 |
| C10 | H32 | 1.090810 |
| C11 | H35 | 1.088914 |
| C11 | H36 | 1.091167 |
| C11 | H34 | 1.090960 |
| C12 | C14 | 1.326209 |
| C12 | H37 | 1.083246 |
| C15 | H38 | 1.094899 |
| C15 | C16 | 1.516099 |
| C15 | C17 | 1.464415 |
| C16 | C19 | 1.388704 |
| C16 | C18 | 1.389985 |
| C18 | C20 | 1.388325 |
| C18 | H39 | 1.082466 |
| C19 | H40 | 1.082277 |
| C19 | C21 | 1.387705 |
| C20 | C22 | 1.388195 |
| C21 | H41 | 1.081480 |
| C21 | C22 | 1.383915 |
| C22 | H42 | 1.082312 |
| C23 | C25 | 1.389354 |
| C23 | C24 | 1.386875 |
| C24 | H43 | 1.082529 |
| C24 | C26 | 1.388122 |
| C25 | H44 | 1.082600 |
| C25 | C27 | 1.387153 |
| C26 | H45 | 1.081897 |
| C26 | C28 | 1.387844 |
| C27 | H46 | 1.081997 |
| C27 | C28 | 1.388926 |
| C28 | H47 | 1.081657 |
Solvation input
| CPCM Dielectric | -0.03501294Eh |
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 | -2050.67235826 | Eh |
| Nuclear Repulsion | 2789.18494168 | Eh |
| Electronic Energy | -4839.85729994 | Eh |
| One Electron Energy | -8353.07435086 | Eh |
| Two Electron Energy | 3513.21705092 | Eh |
| Potential Energy | -4095.11532319 | Eh |
| Kinetic Energy | 2044.44296492 | Eh |
| Virial Ratio | 2.00304699 | |
| Dispersion correction | -0.026655163 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.98581 | -6.11238 | -1.12656 |
| y | -35.99211 | 34.04984 | -1.94226 |
| z | 1.01934 | -1.05164 | -0.03230 |
| μ [Debye] | 5.70777 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67235826 | Eh |
| Final Single Point Energy | -2050.69901343 | |
| CPCM Dielectric | -0.03501294 | Eh |
| Nuclear Repulsion | 2789.18494168 | Eh |
| Dispersion correction | -0.026655163 | Eh |
Report data
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