GENERAL INFO
| Title: | Cypermethrin_beta_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457299 |
| 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 | 1.722015 |
| Cl2 | C14 | 1.722334 |
| O3 | C13 | 1.343080 |
| O3 | C15 | 1.428514 |
| O4 | C13 | 1.204552 |
| O5 | C23 | 1.370269 |
| O5 | C20 | 1.364013 |
| N6 | C17 | 1.148082 |
| C7 | C8 | 1.498662 |
| C7 | C10 | 1.508994 |
| C7 | C11 | 1.510496 |
| C7 | C9 | 1.516265 |
| C8 | H29 | 1.084305 |
| C8 | C12 | 1.466571 |
| C8 | C9 | 1.521852 |
| C9 | H30 | 1.084141 |
| C9 | C13 | 1.472466 |
| C10 | H32 | 1.090345 |
| C10 | H33 | 1.086656 |
| C10 | H31 | 1.091275 |
| C11 | H35 | 1.091418 |
| C11 | H36 | 1.089271 |
| C11 | H34 | 1.091736 |
| C12 | C14 | 1.326858 |
| C12 | H37 | 1.083540 |
| C15 | H38 | 1.094091 |
| C15 | C17 | 1.462949 |
| C15 | C16 | 1.508229 |
| C16 | C19 | 1.390965 |
| C16 | C18 | 1.386450 |
| C18 | H39 | 1.082526 |
| C18 | C20 | 1.388701 |
| C19 | H40 | 1.083295 |
| C19 | C21 | 1.385292 |
| C20 | C22 | 1.386005 |
| C21 | C22 | 1.387522 |
| C21 | H41 | 1.081735 |
| C22 | H42 | 1.082819 |
| C23 | C24 | 1.390689 |
| C23 | C25 | 1.387662 |
| C24 | H43 | 1.083057 |
| C24 | C26 | 1.387270 |
| C25 | H44 | 1.082897 |
| C25 | C27 | 1.387456 |
| C26 | H45 | 1.082082 |
| C26 | C28 | 1.388321 |
| C27 | H46 | 1.082405 |
| C27 | C28 | 1.387688 |
| C28 | H47 | 1.081922 |
Solvation input
| CPCM Dielectric | -0.02992673Eh |
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 | -2050.68555739 | Eh |
| Nuclear Repulsion | 2837.95649295 | Eh |
| Electronic Energy | -4888.64205035 | Eh |
| One Electron Energy | -8451.26794076 | Eh |
| Two Electron Energy | 3562.62589041 | Eh |
| Potential Energy | -4095.16719352 | Eh |
| Kinetic Energy | 2044.48163613 | Eh |
| Virial Ratio | 2.00303447 | |
| Dispersion correction | -0.025599867 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.31922 | -8.57453 | -1.25531 |
| y | -10.09930 | 9.48716 | -0.61214 |
| z | 16.57008 | -16.62877 | -0.05869 |
| μ [Debye] | 3.55303 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68555739 | Eh |
| Final Single Point Energy | -2050.71115726 | |
| CPCM Dielectric | -0.02992673 | Eh |
| Nuclear Repulsion | 2837.95649295 | Eh |
| Dispersion correction | -0.025599867 | Eh |
Report data
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