GENERAL INFO
| Title: | Cypermethrin_theta_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457768 |
| 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 | 1.721573 |
| Cl2 | C14 | 1.722930 |
| O3 | C15 | 1.419560 |
| O3 | C13 | 1.343847 |
| O4 | C13 | 1.202683 |
| O5 | C20 | 1.364158 |
| O5 | C23 | 1.368692 |
| N6 | C17 | 1.148090 |
| C7 | C11 | 1.509352 |
| C7 | C8 | 1.504531 |
| C7 | C10 | 1.509127 |
| C7 | C9 | 1.518204 |
| C8 | C12 | 1.468136 |
| C8 | H29 | 1.083986 |
| C8 | C9 | 1.511173 |
| C9 | H30 | 1.084685 |
| C9 | C13 | 1.473715 |
| C10 | H33 | 1.088174 |
| C10 | H32 | 1.091376 |
| C10 | H31 | 1.091826 |
| C11 | H35 | 1.089214 |
| C11 | H36 | 1.091607 |
| C11 | H34 | 1.091302 |
| C12 | C14 | 1.326889 |
| C12 | H37 | 1.083793 |
| C15 | C16 | 1.512518 |
| C15 | H38 | 1.095324 |
| C15 | C17 | 1.464789 |
| C16 | C19 | 1.386232 |
| C16 | C18 | 1.389066 |
| C18 | C20 | 1.385494 |
| C18 | H39 | 1.083653 |
| C19 | C21 | 1.388101 |
| C19 | H40 | 1.082789 |
| C20 | C22 | 1.390912 |
| C21 | C22 | 1.385424 |
| C21 | H41 | 1.082008 |
| C22 | H42 | 1.082741 |
| C23 | C24 | 1.387915 |
| C23 | C25 | 1.390260 |
| C24 | H43 | 1.083110 |
| C24 | C26 | 1.387251 |
| C25 | H44 | 1.083578 |
| C25 | C27 | 1.387747 |
| C26 | H45 | 1.082621 |
| C26 | C28 | 1.388184 |
| C27 | C28 | 1.388530 |
| C27 | H46 | 1.082434 |
| C28 | H47 | 1.082032 |
Solvation input
| CPCM Dielectric | -0.03205312Eh |
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 | -2050.68617907 | Eh |
| Nuclear Repulsion | 2738.80690212 | Eh |
| Electronic Energy | -4789.49308119 | Eh |
| One Electron Energy | -8252.72487764 | Eh |
| Two Electron Energy | 3463.23179644 | Eh |
| Potential Energy | -4095.15303947 | Eh |
| Kinetic Energy | 2044.46686040 | Eh |
| Virial Ratio | 2.00304202 | |
| Dispersion correction | -0.025033498 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.81074 | 2.90301 | 1.09228 |
| y | 39.11795 | -37.92705 | 1.19089 |
| z | 0.01612 | 0.83113 | 0.84726 |
| μ [Debye] | 4.63775 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68617907 | Eh |
| Final Single Point Energy | -2050.71121257 | |
| CPCM Dielectric | -0.03205312 | Eh |
| Nuclear Repulsion | 2738.80690212 | Eh |
| Dispersion correction | -0.025033498 | Eh |
Report data
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