GENERAL INFO
| Title: | Cypermethrin_zeta_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458189 |
| 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 | 1.721767 |
| Cl2 | C14 | 1.722820 |
| O3 | C13 | 1.345025 |
| O3 | C15 | 1.419853 |
| O4 | C13 | 1.202822 |
| O5 | C23 | 1.371223 |
| O5 | C20 | 1.361505 |
| N6 | C17 | 1.148741 |
| C7 | C9 | 1.518388 |
| C7 | C11 | 1.508917 |
| C7 | C8 | 1.504276 |
| C7 | C10 | 1.509034 |
| C8 | C9 | 1.510716 |
| C8 | C12 | 1.467707 |
| C8 | H29 | 1.084101 |
| C9 | C13 | 1.472619 |
| C9 | H30 | 1.084502 |
| C10 | H33 | 1.092117 |
| C10 | H32 | 1.088001 |
| C10 | H31 | 1.091663 |
| C11 | H35 | 1.089388 |
| C11 | H36 | 1.091670 |
| C11 | H34 | 1.091452 |
| C12 | C14 | 1.326928 |
| C12 | H37 | 1.083579 |
| C15 | C17 | 1.464761 |
| C15 | C16 | 1.512773 |
| C15 | H38 | 1.095336 |
| C16 | C18 | 1.387970 |
| C16 | C19 | 1.386691 |
| C18 | H39 | 1.083706 |
| C18 | C20 | 1.387035 |
| C19 | H40 | 1.082495 |
| C19 | C21 | 1.387361 |
| C20 | C22 | 1.390631 |
| C21 | C22 | 1.386044 |
| C21 | H41 | 1.081953 |
| C22 | H42 | 1.082420 |
| C23 | C24 | 1.388918 |
| C23 | C25 | 1.386062 |
| C24 | H43 | 1.083186 |
| C24 | C26 | 1.386909 |
| C25 | H44 | 1.082827 |
| C25 | C27 | 1.388266 |
| C26 | H45 | 1.082286 |
| C26 | C28 | 1.389085 |
| C27 | H46 | 1.082316 |
| C27 | C28 | 1.387516 |
| C28 | H47 | 1.082026 |
Solvation input
| CPCM Dielectric | -0.03157800Eh |
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 | -2050.68613310 | Eh |
| Nuclear Repulsion | 2712.23965328 | Eh |
| Electronic Energy | -4762.92578638 | Eh |
| One Electron Energy | -8199.83721570 | Eh |
| Two Electron Energy | 3436.91142932 | Eh |
| Potential Energy | -4095.16112047 | Eh |
| Kinetic Energy | 2044.47498737 | Eh |
| Virial Ratio | 2.00303802 | |
| Dispersion correction | -0.024530035 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.73530 | -2.64912 | -0.91382 |
| y | -42.73136 | 41.25591 | -1.47546 |
| z | 4.01532 | -3.12025 | 0.89507 |
| μ [Debye] | 4.96347 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6861331 | Eh |
| Final Single Point Energy | -2050.71066313 | |
| CPCM Dielectric | -0.031578 | Eh |
| Nuclear Repulsion | 2712.23965328 | Eh |
| Dispersion correction | -0.024530035 | Eh |
Report data
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