GENERAL INFO
| Title: | Cypermethrin_zeta_CONF125_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421127 |
| 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 | 1.720784 |
| Cl2 | C14 | 1.722759 |
| O3 | C13 | 1.347430 |
| O3 | C15 | 1.412009 |
| O4 | C13 | 1.202243 |
| O5 | C20 | 1.362439 |
| O5 | C23 | 1.370784 |
| N6 | C17 | 1.148506 |
| C7 | C10 | 1.508947 |
| C7 | C8 | 1.500593 |
| C7 | C9 | 1.516287 |
| C7 | C11 | 1.509708 |
| C8 | H29 | 1.084195 |
| C8 | C12 | 1.467750 |
| C8 | C9 | 1.519332 |
| C9 | C13 | 1.471320 |
| C9 | H30 | 1.083917 |
| C10 | H33 | 1.091544 |
| C10 | H32 | 1.091849 |
| C10 | H31 | 1.087382 |
| C11 | H34 | 1.091377 |
| C11 | H36 | 1.091399 |
| C11 | H35 | 1.089276 |
| C12 | C14 | 1.326773 |
| C12 | H37 | 1.083628 |
| C15 | C17 | 1.466132 |
| C15 | H38 | 1.095150 |
| C15 | C16 | 1.515768 |
| C16 | C18 | 1.388615 |
| C16 | C19 | 1.387302 |
| C18 | C20 | 1.387744 |
| C18 | H39 | 1.084314 |
| C19 | H40 | 1.081407 |
| C19 | C21 | 1.388887 |
| C20 | C22 | 1.388820 |
| C21 | H41 | 1.082088 |
| C21 | C22 | 1.384667 |
| C22 | H42 | 1.082747 |
| C23 | C25 | 1.387509 |
| C23 | C24 | 1.390720 |
| C24 | H43 | 1.083343 |
| C24 | C26 | 1.387239 |
| C25 | H44 | 1.083514 |
| C25 | C27 | 1.388053 |
| C26 | H45 | 1.083044 |
| C26 | C28 | 1.389272 |
| C27 | H46 | 1.082742 |
| C27 | C28 | 1.388463 |
| C28 | H47 | 1.082175 |
Solvation input
| CPCM Dielectric | -0.03137810Eh |
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 | -2050.68577469 | Eh |
| Nuclear Repulsion | 2649.25453958 | Eh |
| Electronic Energy | -4699.94031427 | Eh |
| One Electron Energy | -8073.64070143 | Eh |
| Two Electron Energy | 3373.70038716 | Eh |
| Potential Energy | -4095.13872604 | Eh |
| Kinetic Energy | 2044.45295135 | Eh |
| Virial Ratio | 2.00304865 | |
| Dispersion correction | -0.023001769 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.48064 | -25.92629 | 1.55435 |
| y | -25.58676 | 25.98422 | 0.39746 |
| z | -3.80283 | 2.92101 | -0.88182 |
| μ [Debye] | 4.65335 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68577469 | Eh |
| Final Single Point Energy | -2050.70877646 | |
| CPCM Dielectric | -0.0313781 | Eh |
| Nuclear Repulsion | 2649.25453958 | Eh |
| Dispersion correction | -0.023001769 | Eh |
Report data
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