GENERAL INFO
| Title: | Cypermethrin_zeta_CONF64_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420862 |
| 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 | 1.721570 |
| Cl2 | C14 | 1.723077 |
| O3 | C15 | 1.421148 |
| O3 | C13 | 1.344522 |
| O4 | C13 | 1.204597 |
| O5 | C20 | 1.367899 |
| O5 | C23 | 1.374756 |
| N6 | C17 | 1.149938 |
| C7 | C11 | 1.508705 |
| C7 | C8 | 1.504646 |
| C7 | C10 | 1.509305 |
| C7 | C9 | 1.517907 |
| C8 | C12 | 1.467997 |
| C8 | H29 | 1.083890 |
| C8 | C9 | 1.510943 |
| C9 | C13 | 1.471977 |
| C9 | H30 | 1.084448 |
| C10 | H31 | 1.088177 |
| C10 | H33 | 1.091140 |
| C10 | H32 | 1.091978 |
| C11 | H34 | 1.088932 |
| C11 | H35 | 1.091308 |
| C11 | H36 | 1.090977 |
| C12 | C14 | 1.326582 |
| C12 | H37 | 1.083593 |
| C15 | C17 | 1.463495 |
| C15 | C16 | 1.512131 |
| C15 | H38 | 1.094992 |
| C16 | C19 | 1.386144 |
| C16 | C18 | 1.388791 |
| C18 | C20 | 1.385280 |
| C18 | H39 | 1.083596 |
| C19 | H40 | 1.082363 |
| C19 | C21 | 1.387974 |
| C20 | C22 | 1.390665 |
| C21 | C22 | 1.385764 |
| C21 | H41 | 1.081620 |
| C22 | H42 | 1.082466 |
| C23 | C25 | 1.386449 |
| C23 | C24 | 1.389303 |
| C24 | H43 | 1.083449 |
| C24 | C26 | 1.387462 |
| C25 | H44 | 1.082497 |
| C25 | C27 | 1.387982 |
| C26 | C28 | 1.389118 |
| C26 | H45 | 1.081978 |
| C27 | H46 | 1.082032 |
| C27 | C28 | 1.387809 |
| C28 | H47 | 1.081654 |
Solvation input
| CPCM Dielectric | -0.03797471Eh |
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 | -2050.67263450 | Eh |
| Nuclear Repulsion | 2744.79736381 | Eh |
| Electronic Energy | -4795.46999831 | Eh |
| One Electron Energy | -8264.77238904 | Eh |
| Two Electron Energy | 3469.30239073 | Eh |
| Potential Energy | -4095.12907365 | Eh |
| Kinetic Energy | 2044.45643915 | Eh |
| Virial Ratio | 2.00304051 | |
| Dispersion correction | -0.025379491 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.69652 | -2.82398 | -1.12746 |
| y | -38.96618 | 37.77394 | -1.19224 |
| z | -0.22236 | 1.10576 | 0.88340 |
| μ [Debye] | 4.73689 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6726345 | Eh |
| Final Single Point Energy | -2050.69801399 | |
| CPCM Dielectric | -0.03797471 | Eh |
| Nuclear Repulsion | 2744.79736381 | Eh |
| Dispersion correction | -0.025379491 | Eh |
Report data
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