GENERAL INFO
| Title: | Cypermethrin_beta_CONF193_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421803 |
| 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 | 1.721058 |
| Cl2 | C14 | 1.722710 |
| O3 | C15 | 1.421974 |
| O3 | C13 | 1.346344 |
| O4 | C13 | 1.206052 |
| O5 | C20 | 1.367403 |
| O5 | C23 | 1.373904 |
| N6 | C17 | 1.150269 |
| C7 | C11 | 1.509894 |
| C7 | C9 | 1.516584 |
| C7 | C8 | 1.499647 |
| C7 | C10 | 1.508934 |
| C8 | C12 | 1.467357 |
| C8 | H29 | 1.084061 |
| C8 | C9 | 1.521925 |
| C9 | C13 | 1.469981 |
| C9 | H30 | 1.083594 |
| C10 | H33 | 1.086948 |
| C10 | H32 | 1.091118 |
| C10 | H31 | 1.091225 |
| C11 | H35 | 1.091077 |
| C11 | H36 | 1.089013 |
| C11 | H34 | 1.091075 |
| C12 | C14 | 1.327178 |
| C12 | H37 | 1.083528 |
| C15 | H38 | 1.093920 |
| C15 | C17 | 1.467577 |
| C15 | C16 | 1.506489 |
| C16 | C18 | 1.390731 |
| C16 | C19 | 1.387297 |
| C18 | H39 | 1.084080 |
| C18 | C20 | 1.387073 |
| C19 | C21 | 1.388043 |
| C19 | H40 | 1.082228 |
| C20 | C22 | 1.389910 |
| C21 | H41 | 1.081492 |
| C21 | C22 | 1.384131 |
| C22 | H42 | 1.082487 |
| C23 | C25 | 1.389369 |
| C23 | C24 | 1.387256 |
| C24 | H43 | 1.082573 |
| C24 | C26 | 1.387573 |
| C25 | H44 | 1.082546 |
| C25 | C27 | 1.387608 |
| C26 | H45 | 1.082009 |
| C26 | C28 | 1.387957 |
| C27 | C28 | 1.388509 |
| C27 | H46 | 1.082026 |
| C28 | H47 | 1.081668 |
Solvation input
| CPCM Dielectric | -0.03812655Eh |
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 | -2050.67395511 | Eh |
| Nuclear Repulsion | 2667.64092017 | Eh |
| Electronic Energy | -4718.31487528 | Eh |
| One Electron Energy | -8110.79787164 | Eh |
| Two Electron Energy | 3392.48299637 | Eh |
| Potential Energy | -4095.11618148 | Eh |
| Kinetic Energy | 2044.44222637 | Eh |
| Virial Ratio | 2.00304813 | |
| Dispersion correction | -0.022439231 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.95644 | -5.71721 | -0.76077 |
| y | 28.98474 | -27.87686 | 1.10788 |
| z | -21.19110 | 22.34382 | 1.15273 |
| μ [Debye] | 4.50045 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67395511 | Eh |
| Final Single Point Energy | -2050.69639434 | |
| CPCM Dielectric | -0.03812655 | Eh |
| Nuclear Repulsion | 2667.64092017 | Eh |
| Dispersion correction | -0.022439231 | Eh |
Report data
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