GENERAL INFO
| Title: | Cypermethrin_beta_CONF226_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457225 |
| 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 | 1.721507 |
| Cl2 | C14 | 1.722923 |
| O3 | C15 | 1.424256 |
| O3 | C13 | 1.342759 |
| O4 | C13 | 1.203385 |
| O5 | C23 | 1.369514 |
| O5 | C20 | 1.363006 |
| N6 | C17 | 1.148504 |
| C7 | C10 | 1.508195 |
| C7 | C11 | 1.508795 |
| C7 | C8 | 1.502731 |
| C7 | C9 | 1.516957 |
| C8 | C12 | 1.468376 |
| C8 | H29 | 1.084141 |
| C8 | C9 | 1.513531 |
| C9 | H30 | 1.084335 |
| C9 | C13 | 1.474108 |
| C10 | H32 | 1.091888 |
| C10 | H31 | 1.088167 |
| C10 | H33 | 1.091519 |
| C11 | H35 | 1.091427 |
| C11 | H36 | 1.089281 |
| C11 | H34 | 1.091629 |
| C12 | C14 | 1.327240 |
| C12 | H37 | 1.083589 |
| C15 | C17 | 1.464259 |
| C15 | C16 | 1.509288 |
| C15 | H38 | 1.094744 |
| C16 | C18 | 1.389920 |
| C16 | C19 | 1.386431 |
| C18 | H39 | 1.084445 |
| C18 | C20 | 1.385102 |
| C19 | C21 | 1.388117 |
| C19 | H40 | 1.082300 |
| C20 | C22 | 1.391563 |
| C21 | C22 | 1.385099 |
| C21 | H41 | 1.081997 |
| C22 | H42 | 1.082651 |
| C23 | C24 | 1.389603 |
| C23 | C25 | 1.387329 |
| C24 | C26 | 1.387352 |
| C24 | H43 | 1.082985 |
| C25 | C27 | 1.387611 |
| C25 | H44 | 1.082845 |
| C26 | C28 | 1.388566 |
| C26 | H45 | 1.082393 |
| C27 | H46 | 1.082350 |
| C27 | C28 | 1.387817 |
| C28 | H47 | 1.081971 |
Solvation input
| CPCM Dielectric | -0.03120435Eh |
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 | -2050.68686067 | Eh |
| Nuclear Repulsion | 2674.73287987 | Eh |
| Electronic Energy | -4725.41974055 | Eh |
| One Electron Energy | -8125.08232472 | Eh |
| Two Electron Energy | 3399.66258417 | Eh |
| Potential Energy | -4095.15797888 | Eh |
| Kinetic Energy | 2044.47111821 | Eh |
| Virial Ratio | 2.00304027 | |
| Dispersion correction | -0.022725241 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.40086 | -22.52912 | -0.12827 |
| y | 5.79074 | -5.82059 | -0.02985 |
| z | -8.15395 | 8.62436 | 0.47041 |
| μ [Debye] | 1.24165 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68686067 | Eh |
| Final Single Point Energy | -2050.70958591 | |
| CPCM Dielectric | -0.03120435 | Eh |
| Nuclear Repulsion | 2674.73287987 | Eh |
| Dispersion correction | -0.022725241 | Eh |
Report data
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