GENERAL INFO
| Title: | Cypermethrin_zeta_CONF105_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458218 |
| 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 | 1.721335 |
| Cl2 | C14 | 1.722665 |
| O3 | C15 | 1.420306 |
| O3 | C13 | 1.345085 |
| O4 | C13 | 1.205396 |
| O5 | C23 | 1.374240 |
| O5 | C20 | 1.367418 |
| N6 | C17 | 1.150141 |
| C7 | C11 | 1.509003 |
| C7 | C8 | 1.500895 |
| C7 | C9 | 1.517911 |
| C7 | C10 | 1.508681 |
| C8 | H29 | 1.084148 |
| C8 | C12 | 1.467705 |
| C8 | C9 | 1.515815 |
| C9 | H30 | 1.083899 |
| C9 | C13 | 1.470487 |
| C10 | H33 | 1.091048 |
| C10 | H31 | 1.087305 |
| C10 | H32 | 1.091412 |
| C11 | H36 | 1.091246 |
| C11 | H34 | 1.090885 |
| C11 | H35 | 1.088708 |
| C12 | H37 | 1.083454 |
| C12 | C14 | 1.326675 |
| C15 | C16 | 1.511881 |
| C15 | C17 | 1.463977 |
| C15 | H38 | 1.095214 |
| C16 | C19 | 1.389943 |
| C16 | C18 | 1.386003 |
| C18 | C20 | 1.389624 |
| C18 | H39 | 1.083248 |
| C19 | C21 | 1.385746 |
| C19 | H40 | 1.082390 |
| C20 | C22 | 1.387017 |
| C21 | H41 | 1.081573 |
| C21 | C22 | 1.386982 |
| C22 | H42 | 1.082425 |
| C23 | C24 | 1.389610 |
| C23 | C25 | 1.387427 |
| C24 | H43 | 1.082624 |
| C24 | C26 | 1.387697 |
| C25 | C27 | 1.387884 |
| C25 | H44 | 1.082601 |
| C26 | H45 | 1.082067 |
| C26 | C28 | 1.388619 |
| C27 | H46 | 1.082079 |
| C27 | C28 | 1.387995 |
| C28 | H47 | 1.081691 |
Solvation input
| CPCM Dielectric | -0.03754018Eh |
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 | -2050.67300223 | Eh |
| Nuclear Repulsion | 2679.13731366 | Eh |
| Electronic Energy | -4729.81031589 | Eh |
| One Electron Energy | -8133.65552488 | Eh |
| Two Electron Energy | 3403.84520899 | Eh |
| Potential Energy | -4095.12490687 | Eh |
| Kinetic Energy | 2044.45190464 | Eh |
| Virial Ratio | 2.00304292 | |
| Dispersion correction | -0.023425089 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.79431 | -22.32794 | 0.46637 |
| y | -26.03968 | 26.10704 | 0.06735 |
| z | -8.86366 | 7.61252 | -1.25114 |
| μ [Debye] | 3.39821 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67300223 | Eh |
| Final Single Point Energy | -2050.69642732 | |
| CPCM Dielectric | -0.03754018 | Eh |
| Nuclear Repulsion | 2679.13731366 | Eh |
| Dispersion correction | -0.023425089 | Eh |
Report data
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