GENERAL INFO
| Title: | Cypermethrin_zeta_CONF86_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420844 |
| 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 | 1.721500 |
| Cl2 | C14 | 1.722495 |
| O3 | C13 | 1.345383 |
| O3 | C15 | 1.426607 |
| O4 | C13 | 1.205811 |
| O5 | C20 | 1.367221 |
| O5 | C23 | 1.375036 |
| N6 | C17 | 1.149832 |
| C7 | C10 | 1.508711 |
| C7 | C8 | 1.499193 |
| C7 | C11 | 1.510069 |
| C7 | C9 | 1.516764 |
| C8 | C12 | 1.467011 |
| C8 | H29 | 1.083946 |
| C8 | C9 | 1.520595 |
| C9 | H30 | 1.083688 |
| C9 | C13 | 1.470941 |
| C10 | H32 | 1.087086 |
| C10 | H33 | 1.091217 |
| C10 | H31 | 1.091397 |
| C11 | H35 | 1.088999 |
| C11 | H36 | 1.091221 |
| C11 | H34 | 1.090897 |
| C12 | H37 | 1.083397 |
| C12 | C14 | 1.326638 |
| C15 | C17 | 1.463533 |
| C15 | C16 | 1.507720 |
| C15 | H38 | 1.093671 |
| C16 | C19 | 1.387473 |
| C16 | C18 | 1.390643 |
| C18 | C20 | 1.386387 |
| C18 | H39 | 1.084077 |
| C19 | C21 | 1.388097 |
| C19 | H40 | 1.081953 |
| C20 | C22 | 1.389367 |
| C21 | H41 | 1.081514 |
| C21 | C22 | 1.384825 |
| C22 | H42 | 1.082454 |
| C23 | C25 | 1.389402 |
| C23 | C24 | 1.386600 |
| C24 | C26 | 1.388108 |
| C24 | H43 | 1.082357 |
| C25 | H44 | 1.082707 |
| C25 | C27 | 1.387374 |
| C26 | C28 | 1.387681 |
| C26 | H45 | 1.081978 |
| C27 | C28 | 1.388971 |
| C27 | H46 | 1.081947 |
| C28 | H47 | 1.081670 |
Solvation input
| CPCM Dielectric | -0.03519348Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67281870 | Eh |
| Nuclear Repulsion | 2683.71720551 | Eh |
| Electronic Energy | -4734.39002421 | Eh |
| One Electron Energy | -8142.97412639 | Eh |
| Two Electron Energy | 3408.58410217 | Eh |
| Potential Energy | -4095.12644313 | Eh |
| Kinetic Energy | 2044.45362442 | Eh |
| Virial Ratio | 2.00304198 | |
| Dispersion correction | -0.023095271 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.05893 | -10.04951 | 0.00941 |
| y | -28.00459 | 27.91640 | -0.08820 |
| z | 23.89901 | -22.11552 | 1.78349 |
| μ [Debye] | 4.53886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6728187 | Eh |
| Final Single Point Energy | -2050.69591398 | |
| CPCM Dielectric | -0.03519348 | Eh |
| Nuclear Repulsion | 2683.71720551 | Eh |
| Dispersion correction | -0.023095271 | Eh |
Report data
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