GENERAL INFO
| Title: | Cypermethrin_zeta_CONF248_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458265 |
| 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 | 1.719350 |
| Cl2 | C14 | 1.720558 |
| O3 | C15 | 1.418893 |
| O3 | C13 | 1.346503 |
| O4 | C13 | 1.205161 |
| O5 | C23 | 1.373386 |
| O5 | C20 | 1.368811 |
| N6 | C17 | 1.150210 |
| C7 | C9 | 1.527230 |
| C7 | C8 | 1.492295 |
| C7 | C11 | 1.508265 |
| C7 | C10 | 1.508311 |
| C8 | C9 | 1.504686 |
| C8 | H29 | 1.087387 |
| C8 | C12 | 1.480100 |
| C9 | C13 | 1.468784 |
| C9 | H30 | 1.084238 |
| C10 | H32 | 1.088246 |
| C10 | H31 | 1.091338 |
| C10 | H33 | 1.091612 |
| C11 | H35 | 1.090275 |
| C11 | H36 | 1.091540 |
| C11 | H34 | 1.090970 |
| C12 | C14 | 1.324964 |
| C12 | H37 | 1.084119 |
| C15 | H38 | 1.095019 |
| C15 | C17 | 1.463329 |
| C15 | C16 | 1.513264 |
| C16 | C19 | 1.386169 |
| C16 | C18 | 1.388874 |
| C18 | H39 | 1.083243 |
| C18 | C20 | 1.384915 |
| C19 | H40 | 1.082357 |
| C19 | C21 | 1.388181 |
| C20 | C22 | 1.389892 |
| C21 | C22 | 1.385409 |
| C21 | H41 | 1.081550 |
| C22 | H42 | 1.082492 |
| C23 | C24 | 1.387176 |
| C23 | C25 | 1.389847 |
| C24 | H43 | 1.082615 |
| C24 | C26 | 1.387459 |
| C25 | C27 | 1.387807 |
| C25 | H44 | 1.083197 |
| C26 | H45 | 1.082073 |
| C26 | C28 | 1.388199 |
| C27 | H46 | 1.082049 |
| C27 | C28 | 1.388530 |
| C28 | H47 | 1.081697 |
Solvation input
| CPCM Dielectric | -0.03664415Eh |
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 | -2050.67045734 | Eh |
| Nuclear Repulsion | 2787.21836901 | Eh |
| Electronic Energy | -4837.88882634 | Eh |
| One Electron Energy | -8349.80237406 | Eh |
| Two Electron Energy | 3511.91354772 | Eh |
| Potential Energy | -4095.13821189 | Eh |
| Kinetic Energy | 2044.46775455 | Eh |
| Virial Ratio | 2.00303390 | |
| Dispersion correction | -0.026560803 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.30707 | 4.60780 | -1.69927 |
| y | -40.78284 | 39.56729 | -1.21555 |
| z | 11.15367 | -9.46272 | 1.69095 |
| μ [Debye] | 6.83191 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67045734 | Eh |
| Final Single Point Energy | -2050.69701814 | |
| CPCM Dielectric | -0.03664415 | Eh |
| Nuclear Repulsion | 2787.21836901 | Eh |
| Dispersion correction | -0.026560803 | Eh |
Report data
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