GENERAL INFO
| Title: | Cypermethrin_theta_CONF75_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457782 |
| 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 | 1.722663 |
| Cl2 | C14 | 1.722499 |
| O3 | C15 | 1.425001 |
| O3 | C13 | 1.342054 |
| O4 | C13 | 1.203806 |
| O5 | C20 | 1.364902 |
| O5 | C23 | 1.371546 |
| N6 | C17 | 1.148763 |
| C7 | C10 | 1.508494 |
| C7 | C8 | 1.501606 |
| C7 | C11 | 1.509441 |
| C7 | C9 | 1.517641 |
| C8 | C12 | 1.468428 |
| C8 | H29 | 1.084574 |
| C8 | C9 | 1.515567 |
| C9 | H30 | 1.084235 |
| C9 | C13 | 1.473221 |
| C10 | H31 | 1.092011 |
| C10 | H33 | 1.088033 |
| C10 | H32 | 1.091895 |
| C11 | H34 | 1.091663 |
| C11 | H36 | 1.089435 |
| C11 | H35 | 1.091413 |
| C12 | H37 | 1.083954 |
| C12 | C14 | 1.327106 |
| C15 | H38 | 1.092943 |
| C15 | C17 | 1.468022 |
| C15 | C16 | 1.510505 |
| C16 | C19 | 1.391522 |
| C16 | C18 | 1.387893 |
| C18 | H39 | 1.082035 |
| C18 | C20 | 1.388481 |
| C19 | C21 | 1.385698 |
| C19 | H40 | 1.082906 |
| C20 | C22 | 1.386903 |
| C21 | C22 | 1.386704 |
| C21 | H41 | 1.081964 |
| C22 | H42 | 1.082743 |
| C23 | C25 | 1.386719 |
| C23 | C24 | 1.390491 |
| C24 | H43 | 1.082970 |
| C24 | C26 | 1.386828 |
| C25 | H44 | 1.082922 |
| C25 | C27 | 1.388067 |
| C26 | H45 | 1.082923 |
| C26 | C28 | 1.388877 |
| C27 | H46 | 1.082444 |
| C27 | C28 | 1.387762 |
| C28 | H47 | 1.082107 |
Solvation input
| CPCM Dielectric | -0.03333376Eh |
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 | -2050.68405163 | Eh |
| Nuclear Repulsion | 2843.10697452 | Eh |
| Electronic Energy | -4893.79102615 | Eh |
| One Electron Energy | -8462.41635316 | Eh |
| Two Electron Energy | 3568.62532701 | Eh |
| Potential Energy | -4095.14781011 | Eh |
| Kinetic Energy | 2044.46375848 | Eh |
| Virial Ratio | 2.00304251 | |
| Dispersion correction | -0.025726081 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.78628 | 14.25374 | -0.53255 |
| y | -5.48173 | 3.93084 | -1.55089 |
| z | -11.88643 | 13.95791 | 2.07148 |
| μ [Debye] | 6.71531 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68405163 | Eh |
| Final Single Point Energy | -2050.70977771 | |
| CPCM Dielectric | -0.03333376 | Eh |
| Nuclear Repulsion | 2843.10697452 | Eh |
| Dispersion correction | -0.025726081 | Eh |
Report data
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