GENERAL INFO
| Title: | Cypermethrin_zeta_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420999 |
| 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 | 1.720223 |
| Cl2 | C14 | 1.722712 |
| O3 | C15 | 1.422140 |
| O3 | C13 | 1.340309 |
| O4 | C13 | 1.204948 |
| O5 | C20 | 1.363317 |
| O5 | C23 | 1.367051 |
| N6 | C17 | 1.148052 |
| C7 | C11 | 1.511222 |
| C7 | C8 | 1.498494 |
| C7 | C9 | 1.512467 |
| C7 | C10 | 1.510657 |
| C8 | H29 | 1.083407 |
| C8 | C12 | 1.466428 |
| C8 | C9 | 1.529099 |
| C9 | C13 | 1.472566 |
| C9 | H30 | 1.084070 |
| C10 | H32 | 1.091415 |
| C10 | H31 | 1.091094 |
| C10 | H33 | 1.086422 |
| C11 | H35 | 1.091281 |
| C11 | H36 | 1.089572 |
| C11 | H34 | 1.091458 |
| C12 | H37 | 1.083326 |
| C12 | C14 | 1.327965 |
| C15 | C17 | 1.463933 |
| C15 | H38 | 1.094662 |
| C15 | C16 | 1.509738 |
| C16 | C18 | 1.390151 |
| C16 | C19 | 1.386033 |
| C18 | C20 | 1.384776 |
| C18 | H39 | 1.083856 |
| C19 | H40 | 1.082272 |
| C19 | C21 | 1.388623 |
| C20 | C22 | 1.391229 |
| C21 | C22 | 1.384958 |
| C21 | H41 | 1.081802 |
| C22 | H42 | 1.082714 |
| C23 | C24 | 1.388360 |
| C23 | C25 | 1.389602 |
| C24 | H43 | 1.082924 |
| C24 | C26 | 1.386678 |
| C25 | C27 | 1.387781 |
| C25 | H44 | 1.082261 |
| C26 | C28 | 1.388244 |
| C26 | H45 | 1.082317 |
| C27 | C28 | 1.387925 |
| C27 | H46 | 1.082420 |
| C28 | H47 | 1.081924 |
Solvation input
| CPCM Dielectric | -0.03201609Eh |
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 | -2050.68269668 | Eh |
| Nuclear Repulsion | 2894.73999094 | Eh |
| Electronic Energy | -4945.42268762 | Eh |
| One Electron Energy | -8565.00415267 | Eh |
| Two Electron Energy | 3619.58146505 | Eh |
| Potential Energy | -4095.16292398 | Eh |
| Kinetic Energy | 2044.48022730 | Eh |
| Virial Ratio | 2.00303376 | |
| Dispersion correction | -0.027171834 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.22879 | -10.02590 | -0.79711 |
| y | 8.48024 | -7.95364 | 0.52660 |
| z | 2.24233 | -0.88554 | 1.35680 |
| μ [Debye] | 4.21784 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68269668 | Eh |
| Final Single Point Energy | -2050.70986852 | |
| CPCM Dielectric | -0.03201609 | Eh |
| Nuclear Repulsion | 2894.73999094 | Eh |
| Dispersion correction | -0.027171834 | Eh |
Report data
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