GENERAL INFO
| Title: | Cypermethrin_zeta_CONF76_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458327 |
| 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 | 1.721129 |
| Cl2 | C14 | 1.722057 |
| O3 | C15 | 1.422151 |
| O3 | C13 | 1.344581 |
| O4 | C13 | 1.204650 |
| O5 | C20 | 1.368308 |
| O5 | C23 | 1.374944 |
| N6 | C17 | 1.149878 |
| C7 | C9 | 1.518216 |
| C7 | C11 | 1.508318 |
| C7 | C8 | 1.505301 |
| C7 | C10 | 1.508899 |
| C8 | C9 | 1.508620 |
| C8 | H29 | 1.084105 |
| C8 | C12 | 1.468324 |
| C9 | C13 | 1.472372 |
| C9 | H30 | 1.084535 |
| C10 | H33 | 1.092204 |
| C10 | H32 | 1.088241 |
| C10 | H31 | 1.091278 |
| C11 | H36 | 1.091387 |
| C11 | H35 | 1.089015 |
| C11 | H34 | 1.091114 |
| C12 | H37 | 1.083458 |
| C12 | C14 | 1.326412 |
| C15 | H38 | 1.094808 |
| C15 | C17 | 1.463535 |
| C15 | C16 | 1.512154 |
| C16 | C18 | 1.389828 |
| C16 | C19 | 1.386104 |
| C18 | H39 | 1.083384 |
| C18 | C20 | 1.385321 |
| C19 | H40 | 1.082233 |
| C19 | C21 | 1.388477 |
| C20 | C22 | 1.390652 |
| C21 | C22 | 1.385205 |
| C21 | H41 | 1.081408 |
| C22 | H42 | 1.082453 |
| C23 | C25 | 1.389178 |
| C23 | C24 | 1.386763 |
| C24 | H43 | 1.082477 |
| C24 | C26 | 1.388020 |
| C25 | H44 | 1.082877 |
| C25 | C27 | 1.387515 |
| C26 | H45 | 1.082063 |
| C26 | C28 | 1.387847 |
| C27 | H46 | 1.082047 |
| C27 | C28 | 1.388967 |
| C28 | H47 | 1.081680 |
Solvation input
| CPCM Dielectric | -0.03728764Eh |
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 | -2050.67252859 | Eh |
| Nuclear Repulsion | 2704.57312510 | Eh |
| Electronic Energy | -4755.24565369 | Eh |
| One Electron Energy | -8184.58666635 | Eh |
| Two Electron Energy | 3429.34101266 | Eh |
| Potential Energy | -4095.12857523 | Eh |
| Kinetic Energy | 2044.45604664 | Eh |
| Virial Ratio | 2.00304065 | |
| Dispersion correction | -0.024469283 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.80756 | -1.46089 | -0.65333 |
| y | -41.98251 | 40.81165 | -1.17085 |
| z | 4.84065 | -3.89850 | 0.94216 |
| μ [Debye] | 4.16529 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67252859 | Eh |
| Final Single Point Energy | -2050.69699787 | |
| CPCM Dielectric | -0.03728764 | Eh |
| Nuclear Repulsion | 2704.5731251 | Eh |
| Dispersion correction | -0.024469283 | Eh |
Report data
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