GENERAL INFO
| Title: | Cypermethrin_beta_CONF500_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457462 |
| 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 | 1.722758 |
| Cl2 | C14 | 1.719386 |
| O3 | C15 | 1.422990 |
| O3 | C13 | 1.341164 |
| O4 | C13 | 1.207350 |
| O5 | C23 | 1.372114 |
| O5 | C20 | 1.366585 |
| N6 | C17 | 1.150434 |
| C7 | C9 | 1.521139 |
| C7 | C8 | 1.489465 |
| C7 | C10 | 1.507372 |
| C7 | C11 | 1.510723 |
| C8 | C9 | 1.516056 |
| C8 | C12 | 1.477678 |
| C8 | H29 | 1.087735 |
| C9 | C13 | 1.468318 |
| C9 | H30 | 1.083672 |
| C10 | H32 | 1.091209 |
| C10 | H33 | 1.087035 |
| C10 | H31 | 1.091022 |
| C11 | H35 | 1.090996 |
| C11 | H36 | 1.090484 |
| C11 | H34 | 1.091182 |
| C12 | C14 | 1.324977 |
| C12 | H37 | 1.084338 |
| C15 | C17 | 1.465443 |
| C15 | H38 | 1.092483 |
| C15 | C16 | 1.511586 |
| C16 | C19 | 1.387331 |
| C16 | C18 | 1.391783 |
| C18 | H39 | 1.083553 |
| C18 | C20 | 1.386614 |
| C19 | C21 | 1.388052 |
| C19 | H40 | 1.081871 |
| C20 | C22 | 1.389545 |
| C21 | C22 | 1.384027 |
| C21 | H41 | 1.081544 |
| C22 | H42 | 1.082461 |
| C23 | C25 | 1.388423 |
| C23 | C24 | 1.388974 |
| C24 | H43 | 1.081183 |
| C24 | C26 | 1.387710 |
| C25 | H44 | 1.082733 |
| C25 | C27 | 1.387427 |
| C26 | H45 | 1.082652 |
| C26 | C28 | 1.388649 |
| C27 | H46 | 1.082131 |
| C27 | C28 | 1.388655 |
| C28 | H47 | 1.081606 |
Solvation input
| CPCM Dielectric | -0.04091839Eh |
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 | -2050.66571533 | Eh |
| Nuclear Repulsion | 2982.49759958 | Eh |
| Electronic Energy | -5033.16331491 | Eh |
| One Electron Energy | -8740.09728779 | Eh |
| Two Electron Energy | 3706.93397287 | Eh |
| Potential Energy | -4095.13414799 | Eh |
| Kinetic Energy | 2044.46843265 | Eh |
| Virial Ratio | 2.00303124 | |
| Dispersion correction | -0.030448241 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.06560 | 0.47558 | -2.59002 |
| y | -9.38037 | 10.02671 | 0.64634 |
| z | 20.93560 | -18.75649 | 2.17911 |
| μ [Debye] | 8.75888 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66571533 | Eh |
| Final Single Point Energy | -2050.69616357 | |
| CPCM Dielectric | -0.04091839 | Eh |
| Nuclear Repulsion | 2982.49759958 | Eh |
| Dispersion correction | -0.030448241 | Eh |
Report data
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