GENERAL INFO
| Title: | Cypermethrin_beta_CONF100_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457159 |
| 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 | 1.721944 |
| Cl2 | C14 | 1.722705 |
| O3 | C15 | 1.425116 |
| O3 | C13 | 1.342003 |
| O4 | C13 | 1.203723 |
| O5 | C20 | 1.362454 |
| O5 | C23 | 1.371016 |
| N6 | C17 | 1.148407 |
| C7 | C8 | 1.503581 |
| C7 | C10 | 1.508117 |
| C7 | C11 | 1.508520 |
| C7 | C9 | 1.516815 |
| C8 | H29 | 1.083983 |
| C8 | C9 | 1.511162 |
| C8 | C12 | 1.467902 |
| C9 | C13 | 1.475420 |
| C9 | H30 | 1.084667 |
| C10 | H32 | 1.091799 |
| C10 | H31 | 1.088479 |
| C10 | H33 | 1.091479 |
| C11 | H34 | 1.091435 |
| C11 | H36 | 1.091649 |
| C11 | H35 | 1.089364 |
| C12 | C14 | 1.327098 |
| C12 | H37 | 1.083689 |
| C15 | C16 | 1.509025 |
| C15 | C17 | 1.464557 |
| C15 | H38 | 1.094333 |
| C16 | C19 | 1.386802 |
| C16 | C18 | 1.390266 |
| C18 | H39 | 1.084241 |
| C18 | C20 | 1.386703 |
| C19 | C21 | 1.388280 |
| C19 | H40 | 1.082256 |
| C20 | C22 | 1.390111 |
| C21 | H41 | 1.081958 |
| C21 | C22 | 1.384412 |
| C22 | H42 | 1.082784 |
| C23 | C25 | 1.389885 |
| C23 | C24 | 1.386737 |
| C24 | C26 | 1.388172 |
| C24 | H43 | 1.082932 |
| C25 | H44 | 1.083113 |
| C25 | C27 | 1.386988 |
| C26 | H45 | 1.082434 |
| C26 | C28 | 1.387614 |
| C27 | H46 | 1.082467 |
| C27 | C28 | 1.389052 |
| C28 | H47 | 1.082017 |
Solvation input
| CPCM Dielectric | -0.03073648Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68674603 | Eh |
| Nuclear Repulsion | 2703.49821610 | Eh |
| Electronic Energy | -4754.18496213 | Eh |
| One Electron Energy | -8182.60038705 | Eh |
| Two Electron Energy | 3428.41542492 | Eh |
| Potential Energy | -4095.15711831 | Eh |
| Kinetic Energy | 2044.47037228 | Eh |
| Virial Ratio | 2.00304058 | |
| Dispersion correction | -0.023177519 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.88166 | -17.22367 | -0.34201 |
| y | 6.82491 | -7.03738 | -0.21246 |
| z | -22.79328 | 22.46580 | -0.32748 |
| μ [Debye] | 1.31918 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68674603 | Eh |
| Final Single Point Energy | -2050.70992355 | |
| CPCM Dielectric | -0.03073648 | Eh |
| Nuclear Repulsion | 2703.4982161 | Eh |
| Dispersion correction | -0.023177519 | Eh |
Report data
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