GENERAL INFO
| Title: | Cypermethrin_zeta_CONF240_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420917 |
| 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 | 1.721531 |
| Cl2 | C14 | 1.722368 |
| O3 | C13 | 1.345128 |
| O3 | C15 | 1.427644 |
| O4 | C13 | 1.205235 |
| O5 | C20 | 1.369282 |
| O5 | C23 | 1.373585 |
| N6 | C17 | 1.149925 |
| C7 | C11 | 1.508793 |
| C7 | C8 | 1.502609 |
| C7 | C10 | 1.508778 |
| C7 | C9 | 1.518814 |
| C8 | C12 | 1.467995 |
| C8 | H29 | 1.084038 |
| C8 | C9 | 1.513149 |
| C9 | H30 | 1.083887 |
| C9 | C13 | 1.471547 |
| C10 | H31 | 1.091852 |
| C10 | H32 | 1.091103 |
| C10 | H33 | 1.087548 |
| C11 | H34 | 1.090951 |
| C11 | H35 | 1.089013 |
| C11 | H36 | 1.091175 |
| C12 | C14 | 1.326789 |
| C12 | H37 | 1.083323 |
| C15 | C17 | 1.462308 |
| C15 | C16 | 1.508249 |
| C15 | H38 | 1.093478 |
| C16 | C19 | 1.389648 |
| C16 | C18 | 1.388940 |
| C18 | H39 | 1.082725 |
| C18 | C20 | 1.386119 |
| C19 | C21 | 1.386564 |
| C19 | H40 | 1.082971 |
| C20 | C22 | 1.388887 |
| C21 | H41 | 1.081507 |
| C21 | C22 | 1.386228 |
| C22 | H42 | 1.082512 |
| C23 | C25 | 1.387526 |
| C23 | C24 | 1.389487 |
| C24 | H43 | 1.082756 |
| C24 | C26 | 1.387972 |
| C25 | H44 | 1.082182 |
| C25 | C27 | 1.387553 |
| C26 | H45 | 1.081684 |
| C26 | C28 | 1.388418 |
| C27 | H46 | 1.081844 |
| C27 | C28 | 1.388156 |
| C28 | H47 | 1.081561 |
Solvation input
| CPCM Dielectric | -0.03544841Eh |
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 | -2050.67264384 | Eh |
| Nuclear Repulsion | 2699.89552761 | Eh |
| Electronic Energy | -4750.56817145 | Eh |
| One Electron Energy | -8174.79614974 | Eh |
| Two Electron Energy | 3424.22797830 | Eh |
| Potential Energy | -4095.12494380 | Eh |
| Kinetic Energy | 2044.45229995 | Eh |
| Virial Ratio | 2.00304255 | |
| Dispersion correction | -0.023706531 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.81214 | -3.26610 | -1.45396 |
| y | -40.95324 | 38.96136 | -1.99188 |
| z | -8.58830 | 7.14957 | -1.43873 |
| μ [Debye] | 7.25706 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67264384 | Eh |
| Final Single Point Energy | -2050.69635037 | |
| CPCM Dielectric | -0.03544841 | Eh |
| Nuclear Repulsion | 2699.89552761 | Eh |
| Dispersion correction | -0.023706531 | Eh |
Report data
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