GENERAL INFO
| Title: | Cypermethrin_zeta_CONF67_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458320 |
| 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 | 1.722412 |
| Cl2 | C14 | 1.722482 |
| O3 | C15 | 1.426208 |
| O3 | C13 | 1.343954 |
| O4 | C13 | 1.205414 |
| O5 | C20 | 1.369342 |
| O5 | C23 | 1.376910 |
| N6 | C17 | 1.150030 |
| C7 | C10 | 1.509156 |
| C7 | C8 | 1.497564 |
| C7 | C11 | 1.509871 |
| C7 | C9 | 1.516321 |
| C8 | C12 | 1.466513 |
| C8 | H29 | 1.084304 |
| C8 | C9 | 1.523517 |
| C9 | H30 | 1.083608 |
| C9 | C13 | 1.469893 |
| C10 | H31 | 1.090375 |
| C10 | H32 | 1.089984 |
| C10 | H33 | 1.086210 |
| C11 | H34 | 1.091059 |
| C11 | H36 | 1.088957 |
| C11 | H35 | 1.090623 |
| C12 | H37 | 1.083686 |
| C12 | C14 | 1.327132 |
| C15 | H38 | 1.091609 |
| C15 | C17 | 1.465461 |
| C15 | C16 | 1.509741 |
| C16 | C19 | 1.390549 |
| C16 | C18 | 1.387981 |
| C18 | H39 | 1.081471 |
| C18 | C20 | 1.387732 |
| C19 | H40 | 1.082473 |
| C19 | C21 | 1.386010 |
| C20 | C22 | 1.386703 |
| C21 | C22 | 1.386828 |
| C21 | H41 | 1.081446 |
| C22 | H42 | 1.082544 |
| C23 | C25 | 1.386521 |
| C23 | C24 | 1.390165 |
| C24 | H43 | 1.082854 |
| C24 | C26 | 1.387064 |
| C25 | H44 | 1.082684 |
| C25 | C27 | 1.388449 |
| C26 | H45 | 1.081899 |
| C26 | C28 | 1.388625 |
| C27 | H46 | 1.082098 |
| C27 | C28 | 1.387356 |
| C28 | H47 | 1.081642 |
Solvation input
| CPCM Dielectric | -0.03936964Eh |
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 | -2050.67055125 | Eh |
| Nuclear Repulsion | 2880.79898356 | Eh |
| Electronic Energy | -4931.46953480 | Eh |
| One Electron Energy | -8537.92950656 | Eh |
| Two Electron Energy | 3606.45997175 | Eh |
| Potential Energy | -4095.13797542 | Eh |
| Kinetic Energy | 2044.46742417 | Eh |
| Virial Ratio | 2.00303410 | |
| Dispersion correction | -0.026677835 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.78800 | -9.40521 | 0.38279 |
| y | 8.61107 | -6.81191 | 1.79915 |
| z | -15.91560 | 17.92983 | 2.01423 |
| μ [Debye] | 6.93338 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67055125 | Eh |
| Final Single Point Energy | -2050.69722908 | |
| CPCM Dielectric | -0.03936964 | Eh |
| Nuclear Repulsion | 2880.79898356 | Eh |
| Dispersion correction | -0.026677835 | Eh |
Report data
This HTML file
