GENERAL INFO
| Title: | Cypermethrin_zeta_CONF186_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458254 |
| 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 | 1.719406 |
| Cl2 | C14 | 1.719352 |
| O3 | C13 | 1.345963 |
| O3 | C15 | 1.427628 |
| O4 | C13 | 1.206415 |
| O5 | C23 | 1.374596 |
| O5 | C20 | 1.368113 |
| N6 | C17 | 1.149666 |
| C7 | C11 | 1.509095 |
| C7 | C8 | 1.487653 |
| C7 | C9 | 1.525356 |
| C7 | C10 | 1.508303 |
| C8 | C9 | 1.513300 |
| C8 | C12 | 1.479637 |
| C8 | H29 | 1.087324 |
| C9 | H30 | 1.083615 |
| C9 | C13 | 1.468294 |
| C10 | H33 | 1.087078 |
| C10 | H32 | 1.091317 |
| C10 | H31 | 1.091516 |
| C11 | H35 | 1.090930 |
| C11 | H36 | 1.090133 |
| C11 | H34 | 1.091454 |
| C12 | C14 | 1.324901 |
| C12 | H37 | 1.083985 |
| C15 | C17 | 1.462669 |
| C15 | H38 | 1.093572 |
| C15 | C16 | 1.507869 |
| C16 | C19 | 1.390538 |
| C16 | C18 | 1.388285 |
| C18 | H39 | 1.082815 |
| C18 | C20 | 1.388606 |
| C19 | H40 | 1.082933 |
| C19 | C21 | 1.385574 |
| C20 | C22 | 1.386992 |
| C21 | H41 | 1.081575 |
| C21 | C22 | 1.386657 |
| C22 | H42 | 1.082352 |
| C23 | C24 | 1.387221 |
| C23 | C25 | 1.389792 |
| C24 | H43 | 1.082602 |
| C24 | C26 | 1.387733 |
| C25 | H44 | 1.083020 |
| C25 | C27 | 1.387519 |
| C26 | H45 | 1.082076 |
| C26 | C28 | 1.387936 |
| C27 | H46 | 1.082359 |
| C27 | C28 | 1.388694 |
| C28 | H47 | 1.081660 |
Solvation input
| CPCM Dielectric | -0.03500649Eh |
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 | -2050.67071902 | Eh |
| Nuclear Repulsion | 2809.13169855 | Eh |
| Electronic Energy | -4859.80241757 | Eh |
| One Electron Energy | -8393.65883919 | Eh |
| Two Electron Energy | 3533.85642163 | Eh |
| Potential Energy | -4095.13487363 | Eh |
| Kinetic Energy | 2044.46415461 | Eh |
| Virial Ratio | 2.00303579 | |
| Dispersion correction | -0.026352099 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.12554 | 8.78944 | -2.33611 |
| y | -36.79584 | 35.38716 | -1.40868 |
| z | -3.47454 | 2.54965 | -0.92489 |
| μ [Debye] | 7.32160 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67071902 | Eh |
| Final Single Point Energy | -2050.69707112 | |
| CPCM Dielectric | -0.03500649 | Eh |
| Nuclear Repulsion | 2809.13169855 | Eh |
| Dispersion correction | -0.026352099 | Eh |
Report data
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