GENERAL INFO
| Title: | Cypermethrin_theta_CONF67_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457865 |
| 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 | 1.721678 |
| Cl2 | C14 | 1.722934 |
| O3 | C15 | 1.421920 |
| O3 | C13 | 1.344063 |
| O4 | C13 | 1.204649 |
| O5 | C20 | 1.368451 |
| O5 | C23 | 1.375779 |
| N6 | C17 | 1.149979 |
| C7 | C11 | 1.508673 |
| C7 | C8 | 1.505115 |
| C7 | C10 | 1.509119 |
| C7 | C9 | 1.518041 |
| C8 | C12 | 1.468209 |
| C8 | H29 | 1.083948 |
| C8 | C9 | 1.510208 |
| C9 | C13 | 1.472636 |
| C9 | H30 | 1.084477 |
| C10 | H33 | 1.088245 |
| C10 | H32 | 1.091157 |
| C10 | H31 | 1.091896 |
| C11 | H34 | 1.088980 |
| C11 | H35 | 1.091412 |
| C11 | H36 | 1.091001 |
| C12 | C14 | 1.326449 |
| C12 | H37 | 1.083501 |
| C15 | C17 | 1.463237 |
| C15 | C16 | 1.511830 |
| C15 | H38 | 1.095025 |
| C16 | C19 | 1.386158 |
| C16 | C18 | 1.389134 |
| C18 | C20 | 1.385338 |
| C18 | H39 | 1.083675 |
| C19 | C21 | 1.387930 |
| C19 | H40 | 1.082375 |
| C20 | C22 | 1.390730 |
| C21 | C22 | 1.385569 |
| C21 | H41 | 1.081619 |
| C22 | H42 | 1.082499 |
| C23 | C24 | 1.385833 |
| C23 | C25 | 1.388856 |
| C24 | H43 | 1.082324 |
| C24 | C26 | 1.388358 |
| C25 | H44 | 1.083266 |
| C25 | C27 | 1.387097 |
| C26 | H45 | 1.081895 |
| C26 | C28 | 1.387448 |
| C27 | C28 | 1.389032 |
| C27 | H46 | 1.081743 |
| C28 | H47 | 1.081675 |
Solvation input
| CPCM Dielectric | -0.03792831Eh |
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 | -2050.67266599 | Eh |
| Nuclear Repulsion | 2746.60587894 | Eh |
| Electronic Energy | -4797.27854492 | Eh |
| One Electron Energy | -8268.36348932 | Eh |
| Two Electron Energy | 3471.08494440 | Eh |
| Potential Energy | -4095.13329676 | Eh |
| Kinetic Energy | 2044.46063077 | Eh |
| Virial Ratio | 2.00303847 | |
| Dispersion correction | -0.025502824 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.02745 | 3.16991 | 1.14246 |
| y | 38.52526 | -37.34412 | 1.18114 |
| z | -0.39779 | 1.29665 | 0.89887 |
| μ [Debye] | 4.76088 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67266599 | Eh |
| Final Single Point Energy | -2050.69816881 | |
| CPCM Dielectric | -0.03792831 | Eh |
| Nuclear Repulsion | 2746.60587894 | Eh |
| Dispersion correction | -0.025502824 | Eh |
Report data
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