GENERAL INFO
| Title: | Cypermethrin_theta_CONF62_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457861 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721410 |
| Cl2 | C14 | 1.722799 |
| O3 | C15 | 1.420342 |
| O3 | C13 | 1.344468 |
| O4 | C13 | 1.204749 |
| O5 | C20 | 1.368460 |
| O5 | C23 | 1.374472 |
| N6 | C17 | 1.150018 |
| C7 | C11 | 1.508758 |
| C7 | C8 | 1.504166 |
| C7 | C10 | 1.509625 |
| C7 | C9 | 1.517581 |
| C8 | C12 | 1.467847 |
| C8 | H29 | 1.083883 |
| C8 | C9 | 1.511827 |
| C9 | H30 | 1.084328 |
| C9 | C13 | 1.471849 |
| C10 | H33 | 1.088034 |
| C10 | H32 | 1.091105 |
| C10 | H31 | 1.092064 |
| C11 | H34 | 1.088919 |
| C11 | H35 | 1.091273 |
| C11 | H36 | 1.090997 |
| C12 | C14 | 1.326704 |
| C12 | H37 | 1.083668 |
| C15 | C16 | 1.512254 |
| C15 | H38 | 1.095206 |
| C15 | C17 | 1.463741 |
| C16 | C19 | 1.386300 |
| C16 | C18 | 1.388821 |
| C18 | C20 | 1.385413 |
| C18 | H39 | 1.083515 |
| C19 | C21 | 1.388050 |
| C19 | H40 | 1.082439 |
| C20 | C22 | 1.390548 |
| C21 | C22 | 1.385770 |
| C21 | H41 | 1.081643 |
| C22 | H42 | 1.082549 |
| C23 | C25 | 1.386734 |
| C23 | C24 | 1.389416 |
| C24 | H43 | 1.083406 |
| C24 | C26 | 1.387747 |
| C25 | H44 | 1.082558 |
| C25 | C27 | 1.387840 |
| C26 | C28 | 1.389023 |
| C26 | H45 | 1.082067 |
| C27 | H46 | 1.082049 |
| C27 | C28 | 1.387996 |
| C28 | H47 | 1.081735 |
Solvation input
| CPCM Dielectric | -0.03807085Eh |
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 | -2050.67256106 | Eh |
| Nuclear Repulsion | 2740.84297596 | Eh |
| Electronic Energy | -4791.51553702 | Eh |
| One Electron Energy | -8256.88114459 | Eh |
| Two Electron Energy | 3465.36560757 | Eh |
| Potential Energy | -4095.12286182 | Eh |
| Kinetic Energy | 2044.45030076 | Eh |
| Virial Ratio | 2.00304349 | |
| Dispersion correction | -0.025166186 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.65476 | 2.80392 | 1.14917 |
| y | 39.30480 | -38.09210 | 1.21270 |
| z | -0.46393 | 1.28122 | 0.81729 |
| μ [Debye] | 4.72747 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67256106 | Eh |
| Final Single Point Energy | -2050.69772725 | |
| CPCM Dielectric | -0.03807085 | Eh |
| Nuclear Repulsion | 2740.84297596 | Eh |
| Dispersion correction | -0.025166186 | Eh |
Report data
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