GENERAL INFO
| Title: | Cypermethrin_beta_CONF201_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457383 |
| 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 | 1.720964 |
| Cl2 | C14 | 1.718946 |
| O3 | C15 | 1.422611 |
| O3 | C13 | 1.346399 |
| O4 | C13 | 1.206214 |
| O5 | C23 | 1.376212 |
| O5 | C20 | 1.368288 |
| N6 | C17 | 1.150070 |
| C7 | C8 | 1.486130 |
| C7 | C10 | 1.508188 |
| C7 | C11 | 1.509237 |
| C7 | C9 | 1.522002 |
| C8 | C12 | 1.478447 |
| C8 | H29 | 1.087034 |
| C8 | C9 | 1.518906 |
| C9 | H30 | 1.083609 |
| C9 | C13 | 1.467619 |
| C10 | H31 | 1.087405 |
| C10 | H32 | 1.090975 |
| C10 | H33 | 1.091131 |
| C11 | H36 | 1.091408 |
| C11 | H34 | 1.090829 |
| C11 | H35 | 1.090152 |
| C12 | C14 | 1.325950 |
| C12 | H37 | 1.083894 |
| C15 | C16 | 1.511044 |
| C15 | H38 | 1.094543 |
| C15 | C17 | 1.463529 |
| C16 | C18 | 1.385785 |
| C16 | C19 | 1.390007 |
| C18 | C20 | 1.387473 |
| C18 | H39 | 1.083243 |
| C19 | H40 | 1.082611 |
| C19 | C21 | 1.386008 |
| C20 | C22 | 1.388827 |
| C21 | C22 | 1.387338 |
| C21 | H41 | 1.081712 |
| C22 | H42 | 1.082384 |
| C23 | C24 | 1.385954 |
| C23 | C25 | 1.389334 |
| C24 | H43 | 1.082518 |
| C24 | C26 | 1.388440 |
| C25 | H44 | 1.082944 |
| C25 | C27 | 1.386908 |
| C26 | H45 | 1.081997 |
| C26 | C28 | 1.387669 |
| C27 | C28 | 1.389274 |
| C27 | H46 | 1.082042 |
| C28 | H47 | 1.081691 |
Solvation input
| CPCM Dielectric | -0.03586547Eh |
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 | -2050.67053799 | Eh |
| Nuclear Repulsion | 2810.48357421 | Eh |
| Electronic Energy | -4861.15411220 | Eh |
| One Electron Energy | -8396.86109695 | Eh |
| Two Electron Energy | 3535.70698475 | Eh |
| Potential Energy | -4095.13728045 | Eh |
| Kinetic Energy | 2044.46674246 | Eh |
| Virial Ratio | 2.00303443 | |
| Dispersion correction | -0.025698106 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.56516 | -3.77022 | -2.20506 |
| y | -2.72990 | 2.25099 | -0.47891 |
| z | 20.20790 | -19.64430 | 0.56360 |
| μ [Debye] | 5.91168 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67053799 | Eh |
| Final Single Point Energy | -2050.6962361 | |
| CPCM Dielectric | -0.03586547 | Eh |
| Nuclear Repulsion | 2810.48357421 | Eh |
| Dispersion correction | -0.025698106 | Eh |
Report data
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