GENERAL INFO
| Title: | Cypermethrin_beta_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421856 |
| 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 | 1.719483 |
| Cl2 | C14 | 1.719542 |
| O3 | C13 | 1.345398 |
| O3 | C15 | 1.423432 |
| O4 | C13 | 1.204438 |
| O5 | C23 | 1.369461 |
| O5 | C20 | 1.363577 |
| N6 | C17 | 1.148488 |
| C7 | C10 | 1.508310 |
| C7 | C9 | 1.520553 |
| C7 | C11 | 1.509341 |
| C7 | C8 | 1.486671 |
| C8 | C12 | 1.478044 |
| C8 | H29 | 1.087129 |
| C8 | C9 | 1.521886 |
| C9 | H30 | 1.083822 |
| C9 | C13 | 1.470095 |
| C10 | H32 | 1.091715 |
| C10 | H31 | 1.091362 |
| C10 | H33 | 1.087327 |
| C11 | H36 | 1.091758 |
| C11 | H35 | 1.090503 |
| C11 | H34 | 1.091228 |
| C12 | C14 | 1.325975 |
| C12 | H37 | 1.083877 |
| C15 | H38 | 1.094744 |
| C15 | C16 | 1.510729 |
| C15 | C17 | 1.464258 |
| C16 | C18 | 1.385398 |
| C16 | C19 | 1.390490 |
| C18 | C20 | 1.389055 |
| C18 | H39 | 1.083181 |
| C19 | H40 | 1.082996 |
| C19 | C21 | 1.385628 |
| C20 | C22 | 1.387136 |
| C21 | H41 | 1.081984 |
| C21 | C22 | 1.387313 |
| C22 | H42 | 1.082764 |
| C23 | C24 | 1.390226 |
| C23 | C25 | 1.387682 |
| C24 | H43 | 1.083084 |
| C24 | C26 | 1.387408 |
| C25 | H44 | 1.082919 |
| C25 | C27 | 1.387402 |
| C26 | C28 | 1.388382 |
| C26 | H45 | 1.082405 |
| C27 | H46 | 1.082438 |
| C27 | C28 | 1.388021 |
| C28 | H47 | 1.082024 |
Solvation input
| CPCM Dielectric | -0.02985587Eh |
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 | -2050.68377770 | Eh |
| Nuclear Repulsion | 2851.74447140 | Eh |
| Electronic Energy | -4902.42824910 | Eh |
| One Electron Energy | -8479.21106322 | Eh |
| Two Electron Energy | 3576.78281412 | Eh |
| Potential Energy | -4095.16315670 | Eh |
| Kinetic Energy | 2044.47937899 | Eh |
| Virial Ratio | 2.00303471 | |
| Dispersion correction | -0.026391059 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.51975 | 1.43440 | -2.08535 |
| y | -2.26050 | 1.61934 | -0.64116 |
| z | 28.46240 | -27.64913 | 0.81327 |
| μ [Debye] | 5.91817 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6837777 | Eh |
| Final Single Point Energy | -2050.71016876 | |
| CPCM Dielectric | -0.02985587 | Eh |
| Nuclear Repulsion | 2851.7444714 | Eh |
| Dispersion correction | -0.026391059 | Eh |
Report data
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