GENERAL INFO
| Title: | Cypermethrin_theta_CONF110_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457647 |
| 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 | 1.720894 |
| Cl2 | C14 | 1.723023 |
| O3 | C15 | 1.415447 |
| O3 | C13 | 1.345849 |
| O4 | C13 | 1.202903 |
| O5 | C23 | 1.368667 |
| O5 | C20 | 1.362976 |
| N6 | C17 | 1.148342 |
| C7 | C10 | 1.508845 |
| C7 | C8 | 1.500832 |
| C7 | C9 | 1.517784 |
| C7 | C11 | 1.509407 |
| C8 | H29 | 1.084102 |
| C8 | C12 | 1.468189 |
| C8 | C9 | 1.516977 |
| C9 | H30 | 1.084113 |
| C9 | C13 | 1.472305 |
| C10 | H32 | 1.087648 |
| C10 | H31 | 1.091589 |
| C10 | H33 | 1.091836 |
| C11 | H34 | 1.089292 |
| C11 | H35 | 1.091687 |
| C11 | H36 | 1.091440 |
| C12 | C14 | 1.327008 |
| C12 | H37 | 1.083608 |
| C15 | H38 | 1.095607 |
| C15 | C16 | 1.514359 |
| C15 | C17 | 1.465446 |
| C16 | C19 | 1.388859 |
| C16 | C18 | 1.387237 |
| C18 | C20 | 1.388876 |
| C18 | H39 | 1.084027 |
| C19 | C21 | 1.387002 |
| C19 | H40 | 1.081862 |
| C20 | C22 | 1.387456 |
| C21 | C22 | 1.385808 |
| C21 | H41 | 1.081963 |
| C22 | H42 | 1.082668 |
| C23 | C24 | 1.390004 |
| C23 | C25 | 1.388070 |
| C24 | C26 | 1.387757 |
| C24 | H43 | 1.082777 |
| C25 | H44 | 1.082907 |
| C25 | C27 | 1.387072 |
| C26 | C28 | 1.388127 |
| C26 | H45 | 1.082452 |
| C27 | H46 | 1.082392 |
| C27 | C28 | 1.388179 |
| C28 | H47 | 1.081971 |
Solvation input
| CPCM Dielectric | -0.03199963Eh |
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 | -2050.68636780 | Eh |
| Nuclear Repulsion | 2661.84564148 | Eh |
| Electronic Energy | -4712.53200928 | Eh |
| One Electron Energy | -8098.87558403 | Eh |
| Two Electron Energy | 3386.34357475 | Eh |
| Potential Energy | -4095.15132149 | Eh |
| Kinetic Energy | 2044.46495369 | Eh |
| Virial Ratio | 2.00304305 | |
| Dispersion correction | -0.023366912 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.09775 | 25.10916 | -0.98859 |
| y | 26.38822 | -26.63633 | -0.24810 |
| z | -5.14623 | 3.99684 | -1.14939 |
| μ [Debye] | 3.90477 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6863678 | Eh |
| Final Single Point Energy | -2050.70973471 | |
| CPCM Dielectric | -0.03199963 | Eh |
| Nuclear Repulsion | 2661.84564148 | Eh |
| Dispersion correction | -0.023366912 | Eh |
Report data
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