GENERAL INFO
| Title: | Cypermethrin_beta_CONF126_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457353 |
| 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 | 1.721691 |
| Cl2 | C14 | 1.722705 |
| O3 | C13 | 1.344465 |
| O3 | C15 | 1.423319 |
| O4 | C13 | 1.205049 |
| O5 | C20 | 1.367008 |
| O5 | C23 | 1.372694 |
| N6 | C17 | 1.149941 |
| C7 | C8 | 1.502961 |
| C7 | C9 | 1.518350 |
| C7 | C11 | 1.508670 |
| C7 | C10 | 1.508255 |
| C8 | H29 | 1.084012 |
| C8 | C9 | 1.512923 |
| C8 | C12 | 1.468222 |
| C9 | H30 | 1.084189 |
| C9 | C13 | 1.472448 |
| C10 | H33 | 1.091266 |
| C10 | H32 | 1.088134 |
| C10 | H31 | 1.091004 |
| C11 | H36 | 1.089036 |
| C11 | H35 | 1.090977 |
| C11 | H34 | 1.091324 |
| C12 | H37 | 1.083558 |
| C12 | C14 | 1.327024 |
| C15 | C17 | 1.465943 |
| C15 | H38 | 1.092726 |
| C15 | C16 | 1.512628 |
| C16 | C18 | 1.386864 |
| C16 | C19 | 1.391113 |
| C18 | H39 | 1.082690 |
| C18 | C20 | 1.389574 |
| C19 | H40 | 1.082476 |
| C19 | C21 | 1.385138 |
| C20 | C22 | 1.386855 |
| C21 | H41 | 1.081572 |
| C21 | C22 | 1.386308 |
| C22 | H42 | 1.082475 |
| C23 | C25 | 1.389620 |
| C23 | C24 | 1.388229 |
| C24 | H43 | 1.082771 |
| C24 | C26 | 1.387371 |
| C25 | C27 | 1.387843 |
| C25 | H44 | 1.082745 |
| C26 | H45 | 1.082136 |
| C26 | C28 | 1.388210 |
| C27 | H46 | 1.082030 |
| C27 | C28 | 1.388346 |
| C28 | H47 | 1.081693 |
Solvation input
| CPCM Dielectric | -0.03936896Eh |
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 | -2050.67158855 | Eh |
| Nuclear Repulsion | 2773.50389663 | Eh |
| Electronic Energy | -4824.17548517 | Eh |
| One Electron Energy | -8323.22438951 | Eh |
| Two Electron Energy | 3499.04890434 | Eh |
| Potential Energy | -4095.11810942 | Eh |
| Kinetic Energy | 2044.44652087 | Eh |
| Virial Ratio | 2.00304487 | |
| Dispersion correction | -0.024950915 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.04811 | -21.59586 | 1.45225 |
| y | 10.29548 | -12.45916 | -2.16368 |
| z | 20.63412 | -18.46952 | 2.16460 |
| μ [Debye] | 8.61068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67158855 | Eh |
| Final Single Point Energy | -2050.69653946 | |
| CPCM Dielectric | -0.03936896 | Eh |
| Nuclear Repulsion | 2773.50389663 | Eh |
| Dispersion correction | -0.024950915 | Eh |
Report data
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