GENERAL INFO
| Title: | Cypermethrin_zeta_CONF276_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421060 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.719427 |
| Cl2 | C14 | 1.720877 |
| O3 | C15 | 1.418056 |
| O3 | C13 | 1.346062 |
| O4 | C13 | 1.203112 |
| O5 | C23 | 1.369776 |
| O5 | C20 | 1.361979 |
| N6 | C17 | 1.148247 |
| C7 | C11 | 1.508679 |
| C7 | C8 | 1.492128 |
| C7 | C9 | 1.526687 |
| C7 | C10 | 1.508157 |
| C8 | C12 | 1.479761 |
| C8 | H29 | 1.087559 |
| C8 | C9 | 1.505556 |
| C9 | H30 | 1.084337 |
| C9 | C13 | 1.470331 |
| C10 | H32 | 1.092040 |
| C10 | H31 | 1.088248 |
| C10 | H33 | 1.091564 |
| C11 | H36 | 1.090256 |
| C11 | H34 | 1.091819 |
| C11 | H35 | 1.091282 |
| C12 | H37 | 1.084273 |
| C12 | C14 | 1.325052 |
| C15 | H38 | 1.095364 |
| C15 | C17 | 1.464213 |
| C15 | C16 | 1.514058 |
| C16 | C19 | 1.386891 |
| C16 | C18 | 1.388298 |
| C18 | H39 | 1.083552 |
| C18 | C20 | 1.387371 |
| C19 | H40 | 1.082651 |
| C19 | C21 | 1.387209 |
| C20 | C22 | 1.390449 |
| C21 | C22 | 1.386310 |
| C21 | H41 | 1.081972 |
| C22 | H42 | 1.082312 |
| C23 | C25 | 1.389553 |
| C23 | C24 | 1.387487 |
| C24 | H43 | 1.083059 |
| C24 | C26 | 1.387822 |
| C25 | H44 | 1.083100 |
| C25 | C27 | 1.387253 |
| C26 | H45 | 1.082582 |
| C26 | C28 | 1.387907 |
| C27 | H46 | 1.082401 |
| C27 | C28 | 1.388943 |
| C28 | H47 | 1.082115 |
Solvation input
| CPCM Dielectric | -0.03070438Eh |
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 | -2050.68376158 | Eh |
| Nuclear Repulsion | 2752.55317484 | Eh |
| Electronic Energy | -4803.23693642 | Eh |
| One Electron Energy | -8280.68975126 | Eh |
| Two Electron Energy | 3477.45281484 | Eh |
| Potential Energy | -4095.16088274 | Eh |
| Kinetic Energy | 2044.47712116 | Eh |
| Virial Ratio | 2.00303581 | |
| Dispersion correction | -0.025437648 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.37209 | 5.19357 | -1.17852 |
| y | -40.26402 | 39.19584 | -1.06818 |
| z | 18.35841 | -16.44007 | 1.91833 |
| μ [Debye] | 6.33409 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68376158 | Eh |
| Final Single Point Energy | -2050.70919923 | |
| CPCM Dielectric | -0.03070438 | Eh |
| Nuclear Repulsion | 2752.55317484 | Eh |
| Dispersion correction | -0.025437648 | Eh |
Report data
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