GENERAL INFO
| Title: | Cypermethrin_beta_CONF48_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457302 |
| 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 | 1.722492 |
| Cl2 | C14 | 1.721755 |
| O3 | C13 | 1.343251 |
| O3 | C15 | 1.429924 |
| O4 | C13 | 1.203990 |
| O5 | C23 | 1.370822 |
| O5 | C20 | 1.362314 |
| N6 | C17 | 1.148196 |
| C7 | C8 | 1.500770 |
| C7 | C10 | 1.508760 |
| C7 | C11 | 1.509846 |
| C7 | C9 | 1.516512 |
| C8 | H29 | 1.084471 |
| C8 | C12 | 1.467851 |
| C8 | C9 | 1.518520 |
| C9 | H30 | 1.083860 |
| C9 | C13 | 1.472665 |
| C10 | H31 | 1.091238 |
| C10 | H32 | 1.087314 |
| C10 | H33 | 1.091651 |
| C11 | H35 | 1.091243 |
| C11 | H36 | 1.089212 |
| C11 | H34 | 1.091662 |
| C12 | C14 | 1.326823 |
| C12 | H37 | 1.083539 |
| C15 | H38 | 1.094084 |
| C15 | C17 | 1.462494 |
| C15 | C16 | 1.509523 |
| C16 | C19 | 1.389950 |
| C16 | C18 | 1.388354 |
| C18 | H39 | 1.081879 |
| C18 | C20 | 1.387854 |
| C19 | H40 | 1.083030 |
| C19 | C21 | 1.386779 |
| C20 | C22 | 1.388416 |
| C21 | H41 | 1.082090 |
| C21 | C22 | 1.386029 |
| C22 | H42 | 1.082754 |
| C23 | C24 | 1.390475 |
| C23 | C25 | 1.387273 |
| C24 | H43 | 1.082848 |
| C24 | C26 | 1.387069 |
| C25 | H44 | 1.082976 |
| C25 | C27 | 1.387805 |
| C26 | H45 | 1.082263 |
| C26 | C28 | 1.388518 |
| C27 | H46 | 1.082370 |
| C27 | C28 | 1.387674 |
| C28 | H47 | 1.081978 |
Solvation input
| CPCM Dielectric | -0.02938254Eh |
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 | -2050.68542316 | Eh |
| Nuclear Repulsion | 2826.00982428 | Eh |
| Electronic Energy | -4876.69524744 | Eh |
| One Electron Energy | -8427.24165780 | Eh |
| Two Electron Energy | 3550.54641036 | Eh |
| Potential Energy | -4095.15455610 | Eh |
| Kinetic Energy | 2044.46913294 | Eh |
| Virial Ratio | 2.00304054 | |
| Dispersion correction | -0.025512467 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.50756 | -11.52733 | -1.01977 |
| y | -8.96988 | 8.57620 | -0.39368 |
| z | 14.27644 | -14.40157 | -0.12513 |
| μ [Debye] | 2.79664 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68542316 | Eh |
| Final Single Point Energy | -2050.71093562 | |
| CPCM Dielectric | -0.02938254 | Eh |
| Nuclear Repulsion | 2826.00982428 | Eh |
| Dispersion correction | -0.025512467 | Eh |
Report data
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