GENERAL INFO
| Title: | Cypermethrin_theta_CONF70_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457869 |
| 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 | 1.721455 |
| Cl2 | C14 | 1.722223 |
| O3 | C15 | 1.420268 |
| O3 | C13 | 1.344779 |
| O4 | C13 | 1.205176 |
| O5 | C23 | 1.375758 |
| O5 | C20 | 1.366742 |
| N6 | C17 | 1.149969 |
| C7 | C8 | 1.502291 |
| C7 | C9 | 1.518514 |
| C7 | C10 | 1.509181 |
| C7 | C11 | 1.508864 |
| C8 | H29 | 1.084013 |
| C8 | C12 | 1.467777 |
| C8 | C9 | 1.512853 |
| C9 | H30 | 1.084180 |
| C9 | C13 | 1.470378 |
| C10 | H31 | 1.091991 |
| C10 | H32 | 1.091088 |
| C10 | H33 | 1.087648 |
| C11 | H36 | 1.091292 |
| C11 | H34 | 1.091041 |
| C11 | H35 | 1.088981 |
| C12 | C14 | 1.326585 |
| C12 | H37 | 1.083411 |
| C15 | C16 | 1.511905 |
| C15 | C17 | 1.463386 |
| C15 | H38 | 1.095125 |
| C16 | C19 | 1.385657 |
| C16 | C18 | 1.390054 |
| C18 | H39 | 1.083331 |
| C18 | C20 | 1.387536 |
| C19 | H40 | 1.082399 |
| C19 | C21 | 1.388147 |
| C20 | C22 | 1.390127 |
| C21 | C22 | 1.384355 |
| C21 | H41 | 1.081578 |
| C22 | H42 | 1.082374 |
| C23 | C25 | 1.389165 |
| C23 | C24 | 1.386139 |
| C24 | C26 | 1.388446 |
| C24 | H43 | 1.082536 |
| C25 | C27 | 1.386971 |
| C25 | H44 | 1.082838 |
| C26 | H45 | 1.081969 |
| C26 | C28 | 1.387601 |
| C27 | C28 | 1.389246 |
| C27 | H46 | 1.082035 |
| C28 | H47 | 1.081675 |
Solvation input
| CPCM Dielectric | -0.03712778Eh |
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 | -2050.67278129 | Eh |
| Nuclear Repulsion | 2760.64203508 | Eh |
| Electronic Energy | -4811.31481637 | Eh |
| One Electron Energy | -8296.58218474 | Eh |
| Two Electron Energy | 3485.26736837 | Eh |
| Potential Energy | -4095.13285708 | Eh |
| Kinetic Energy | 2044.46007579 | Eh |
| Virial Ratio | 2.00303880 | |
| Dispersion correction | -0.024787291 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.66987 | 4.52683 | 0.85696 |
| y | 36.05613 | -35.30209 | 0.75404 |
| z | 9.35383 | -8.55160 | 0.80223 |
| μ [Debye] | 3.54626 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67278129 | Eh |
| Final Single Point Energy | -2050.69756858 | |
| CPCM Dielectric | -0.03712778 | Eh |
| Nuclear Repulsion | 2760.64203508 | Eh |
| Dispersion correction | -0.024787291 | Eh |
Report data
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