GENERAL INFO
| Title: | Cypermethrin_zeta_CONF182_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458092 |
| 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 | 1.719365 |
| Cl2 | C14 | 1.720165 |
| O3 | C13 | 1.344695 |
| O3 | C15 | 1.426805 |
| O4 | C13 | 1.204783 |
| O5 | C23 | 1.368559 |
| O5 | C20 | 1.363672 |
| N6 | C17 | 1.148222 |
| C7 | C9 | 1.523981 |
| C7 | C11 | 1.508990 |
| C7 | C8 | 1.488707 |
| C7 | C10 | 1.508541 |
| C8 | C9 | 1.513667 |
| C8 | C12 | 1.479437 |
| C8 | H29 | 1.087725 |
| C9 | H30 | 1.083957 |
| C9 | C13 | 1.470033 |
| C10 | H32 | 1.086855 |
| C10 | H31 | 1.091465 |
| C10 | H33 | 1.091498 |
| C11 | H35 | 1.091275 |
| C11 | H36 | 1.090689 |
| C11 | H34 | 1.092117 |
| C12 | C14 | 1.325239 |
| C12 | H37 | 1.084303 |
| C15 | H38 | 1.094023 |
| C15 | C17 | 1.464120 |
| C15 | C16 | 1.507760 |
| C16 | C19 | 1.390787 |
| C16 | C18 | 1.387545 |
| C18 | H39 | 1.082973 |
| C18 | C20 | 1.388721 |
| C19 | H40 | 1.083206 |
| C19 | C21 | 1.385267 |
| C20 | C22 | 1.386252 |
| C21 | H41 | 1.081821 |
| C21 | C22 | 1.387159 |
| C22 | H42 | 1.082639 |
| C23 | C25 | 1.387841 |
| C23 | C24 | 1.390153 |
| C24 | H43 | 1.083045 |
| C24 | C26 | 1.387681 |
| C25 | H44 | 1.082888 |
| C25 | C27 | 1.386975 |
| C26 | H45 | 1.082550 |
| C26 | C28 | 1.388353 |
| C27 | H46 | 1.082409 |
| C27 | C28 | 1.388062 |
| C28 | H47 | 1.081910 |
Solvation input
| CPCM Dielectric | -0.02957881Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68366915 | Eh |
| Nuclear Repulsion | 2809.99222832 | Eh |
| Electronic Energy | -4860.67589747 | Eh |
| One Electron Energy | -8395.40259207 | Eh |
| Two Electron Energy | 3534.72669460 | Eh |
| Potential Energy | -4095.17212062 | Eh |
| Kinetic Energy | 2044.48845148 | Eh |
| Virial Ratio | 2.00303020 | |
| Dispersion correction | -0.026329831 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.47238 | 10.21517 | -2.25720 |
| y | -35.84904 | 34.66785 | -1.18119 |
| z | -7.42855 | 6.38204 | -1.04651 |
| μ [Debye] | 7.00050 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68366915 | Eh |
| Final Single Point Energy | -2050.70999898 | |
| CPCM Dielectric | -0.02957881 | Eh |
| Nuclear Repulsion | 2809.99222832 | Eh |
| Dispersion correction | -0.026329831 | Eh |
Report data
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