GENERAL INFO
| Title: | Cypermethrin_beta_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421911 |
| 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 | 1.721122 |
| Cl2 | C14 | 1.722644 |
| O3 | C15 | 1.428055 |
| O3 | C13 | 1.344995 |
| O4 | C13 | 1.203709 |
| O5 | C20 | 1.362631 |
| O5 | C23 | 1.370856 |
| N6 | C17 | 1.147950 |
| C7 | C8 | 1.500778 |
| C7 | C10 | 1.508510 |
| C7 | C11 | 1.509673 |
| C7 | C9 | 1.516384 |
| C8 | C9 | 1.516809 |
| C8 | C12 | 1.468444 |
| C8 | H29 | 1.084288 |
| C9 | H30 | 1.084138 |
| C9 | C13 | 1.472552 |
| C10 | H33 | 1.087132 |
| C10 | H31 | 1.091526 |
| C10 | H32 | 1.091152 |
| C11 | H34 | 1.091247 |
| C11 | H35 | 1.089480 |
| C11 | H36 | 1.091617 |
| C12 | H37 | 1.083658 |
| C12 | C14 | 1.326617 |
| C15 | C17 | 1.462764 |
| C15 | H38 | 1.093851 |
| C15 | C16 | 1.511045 |
| C16 | C18 | 1.391377 |
| C16 | C19 | 1.387442 |
| C18 | C20 | 1.385988 |
| C18 | H39 | 1.083202 |
| C19 | H40 | 1.082446 |
| C19 | C21 | 1.388993 |
| C20 | C22 | 1.389462 |
| C21 | H41 | 1.081939 |
| C21 | C22 | 1.383869 |
| C22 | H42 | 1.082694 |
| C23 | C25 | 1.390370 |
| C23 | C24 | 1.386761 |
| C24 | H43 | 1.083021 |
| C24 | C26 | 1.388013 |
| C25 | H44 | 1.082937 |
| C25 | C27 | 1.387018 |
| C26 | H45 | 1.082406 |
| C26 | C28 | 1.387583 |
| C27 | H46 | 1.082214 |
| C27 | C28 | 1.388900 |
| C28 | H47 | 1.081703 |
Solvation input
| CPCM Dielectric | -0.02846512Eh |
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 | -2050.68544049 | Eh |
| Nuclear Repulsion | 2854.69387825 | Eh |
| Electronic Energy | -4905.37931873 | Eh |
| One Electron Energy | -8484.34442798 | Eh |
| Two Electron Energy | 3578.96510925 | Eh |
| Potential Energy | -4095.15078454 | Eh |
| Kinetic Energy | 2044.46534405 | Eh |
| Virial Ratio | 2.00304241 | |
| Dispersion correction | -0.026753685 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.81995 | -13.65830 | -0.83836 |
| y | -9.74332 | 9.79773 | 0.05440 |
| z | 2.42958 | -3.03759 | -0.60802 |
| μ [Debye] | 2.63599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68544049 | Eh |
| Final Single Point Energy | -2050.71219417 | |
| CPCM Dielectric | -0.02846512 | Eh |
| Nuclear Repulsion | 2854.69387825 | Eh |
| Dispersion correction | -0.026753685 | Eh |
Report data
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