GENERAL INFO
| Title: | Cypermethrin_zeta_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458169 |
| 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 | 1.721138 |
| Cl2 | C14 | 1.722920 |
| O3 | C15 | 1.424722 |
| O3 | C13 | 1.343180 |
| O4 | C13 | 1.203828 |
| O5 | C23 | 1.369440 |
| O5 | C20 | 1.363581 |
| N6 | C17 | 1.148195 |
| C7 | C10 | 1.509056 |
| C7 | C11 | 1.509197 |
| C7 | C8 | 1.501112 |
| C7 | C9 | 1.517777 |
| C8 | C12 | 1.468179 |
| C8 | H29 | 1.084141 |
| C8 | C9 | 1.516382 |
| C9 | C13 | 1.472604 |
| C9 | H30 | 1.084129 |
| C10 | H31 | 1.091950 |
| C10 | H32 | 1.091434 |
| C10 | H33 | 1.087591 |
| C11 | H35 | 1.091359 |
| C11 | H36 | 1.089298 |
| C11 | H34 | 1.091582 |
| C12 | C14 | 1.327020 |
| C12 | H37 | 1.083491 |
| C15 | C16 | 1.509028 |
| C15 | C17 | 1.464181 |
| C15 | H38 | 1.094740 |
| C16 | C19 | 1.391002 |
| C16 | C18 | 1.385718 |
| C18 | H39 | 1.083160 |
| C18 | C20 | 1.389628 |
| C19 | H40 | 1.083241 |
| C19 | C21 | 1.384903 |
| C20 | C22 | 1.386726 |
| C21 | H41 | 1.081907 |
| C21 | C22 | 1.387518 |
| C22 | H42 | 1.082703 |
| C23 | C24 | 1.387637 |
| C23 | C25 | 1.390225 |
| C24 | H43 | 1.082948 |
| C24 | C26 | 1.387355 |
| C25 | H44 | 1.082939 |
| C25 | C27 | 1.387444 |
| C26 | H45 | 1.082421 |
| C26 | C28 | 1.388033 |
| C27 | H46 | 1.082423 |
| C27 | C28 | 1.388456 |
| C28 | H47 | 1.081969 |
Solvation input
| CPCM Dielectric | -0.03095291Eh |
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 | -2050.68674175 | Eh |
| Nuclear Repulsion | 2746.33358118 | Eh |
| Electronic Energy | -4797.02032293 | Eh |
| One Electron Energy | -8267.85249585 | Eh |
| Two Electron Energy | 3470.83217292 | Eh |
| Potential Energy | -4095.16034096 | Eh |
| Kinetic Energy | 2044.47359921 | Eh |
| Virial Ratio | 2.00303899 | |
| Dispersion correction | -0.024467996 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.03233 | -12.78888 | -0.75655 |
| y | -26.89788 | 26.37775 | -0.52013 |
| z | -14.94154 | 13.30098 | -1.64057 |
| μ [Debye] | 4.77856 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68674175 | Eh |
| Final Single Point Energy | -2050.71120974 | |
| CPCM Dielectric | -0.03095291 | Eh |
| Nuclear Repulsion | 2746.33358118 | Eh |
| Dispersion correction | -0.024467996 | Eh |
Report data
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