GENERAL INFO
| Title: | Cypermethrin_beta_CONF251_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457407 |
| 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 | 1.720477 |
| Cl2 | C14 | 1.719411 |
| O3 | C15 | 1.416079 |
| O3 | C13 | 1.346770 |
| O4 | C13 | 1.205386 |
| O5 | C20 | 1.367571 |
| O5 | C23 | 1.373917 |
| N6 | C17 | 1.150310 |
| C7 | C10 | 1.507378 |
| C7 | C11 | 1.508161 |
| C7 | C9 | 1.524683 |
| C7 | C8 | 1.488344 |
| C8 | C9 | 1.511164 |
| C8 | H29 | 1.087162 |
| C8 | C12 | 1.479379 |
| C9 | C13 | 1.468737 |
| C9 | H30 | 1.084018 |
| C10 | H32 | 1.090868 |
| C10 | H31 | 1.091200 |
| C10 | H33 | 1.087788 |
| C11 | H35 | 1.091272 |
| C11 | H34 | 1.090101 |
| C11 | H36 | 1.090809 |
| C12 | H37 | 1.083967 |
| C12 | C14 | 1.325179 |
| C15 | C17 | 1.463698 |
| C15 | H38 | 1.095233 |
| C15 | C16 | 1.514448 |
| C16 | C18 | 1.387259 |
| C16 | C19 | 1.388842 |
| C18 | C20 | 1.388728 |
| C18 | H39 | 1.083659 |
| C19 | C21 | 1.386909 |
| C19 | H40 | 1.081456 |
| C20 | C22 | 1.387909 |
| C21 | C22 | 1.386002 |
| C21 | H41 | 1.081688 |
| C22 | H42 | 1.082331 |
| C23 | C25 | 1.389534 |
| C23 | C24 | 1.387489 |
| C24 | C26 | 1.387482 |
| C24 | H43 | 1.082592 |
| C25 | C27 | 1.387543 |
| C25 | H44 | 1.082506 |
| C26 | C28 | 1.388007 |
| C26 | H45 | 1.082064 |
| C27 | C28 | 1.388485 |
| C27 | H46 | 1.082095 |
| C28 | H47 | 1.081704 |
Solvation input
| CPCM Dielectric | -0.03612623Eh |
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 | -2050.67043397 | Eh |
| Nuclear Repulsion | 2759.42959677 | Eh |
| Electronic Energy | -4810.10003074 | Eh |
| One Electron Energy | -8294.56370203 | Eh |
| Two Electron Energy | 3484.46367130 | Eh |
| Potential Energy | -4095.13263676 | Eh |
| Kinetic Energy | 2044.46220279 | Eh |
| Virial Ratio | 2.00303661 | |
| Dispersion correction | -0.025092854 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.42300 | -10.45876 | -1.03576 |
| y | -0.64881 | -0.55522 | -1.20403 |
| z | 25.73435 | -25.37446 | 0.35989 |
| μ [Debye] | 4.13931 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67043397 | Eh |
| Final Single Point Energy | -2050.69552682 | |
| CPCM Dielectric | -0.03612623 | Eh |
| Nuclear Repulsion | 2759.42959677 | Eh |
| Dispersion correction | -0.025092854 | Eh |
Report data
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