GENERAL INFO
| Title: | Cypermethrin_zeta_CONF128_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458056 |
| 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 | 1.721270 |
| Cl2 | C14 | 1.722422 |
| O3 | C15 | 1.422477 |
| O3 | C13 | 1.343327 |
| O4 | C13 | 1.203650 |
| O5 | C23 | 1.368645 |
| O5 | C20 | 1.360452 |
| N6 | C17 | 1.148122 |
| C7 | C11 | 1.509666 |
| C7 | C8 | 1.500887 |
| C7 | C9 | 1.518028 |
| C7 | C10 | 1.508606 |
| C8 | C12 | 1.467389 |
| C8 | C9 | 1.516561 |
| C8 | H29 | 1.084104 |
| C9 | C13 | 1.472359 |
| C9 | H30 | 1.084203 |
| C10 | H31 | 1.091012 |
| C10 | H32 | 1.087105 |
| C10 | H33 | 1.091580 |
| C11 | H36 | 1.089212 |
| C11 | H34 | 1.091372 |
| C11 | H35 | 1.091254 |
| C12 | C14 | 1.326752 |
| C12 | H37 | 1.083469 |
| C15 | C16 | 1.511028 |
| C15 | C17 | 1.464459 |
| C15 | H38 | 1.094529 |
| C16 | C19 | 1.389966 |
| C16 | C18 | 1.387565 |
| C18 | C20 | 1.390084 |
| C18 | H39 | 1.083011 |
| C19 | C21 | 1.385449 |
| C19 | H40 | 1.083100 |
| C20 | C22 | 1.388867 |
| C21 | H41 | 1.081937 |
| C21 | C22 | 1.385675 |
| C22 | H42 | 1.082810 |
| C23 | C24 | 1.389637 |
| C23 | C25 | 1.387869 |
| C24 | H43 | 1.083013 |
| C24 | C26 | 1.387789 |
| C25 | C27 | 1.387172 |
| C25 | H44 | 1.083037 |
| C26 | H45 | 1.082455 |
| C26 | C28 | 1.388624 |
| C27 | H46 | 1.082500 |
| C27 | C28 | 1.388007 |
| C28 | H47 | 1.082068 |
Solvation input
| CPCM Dielectric | -0.03114532Eh |
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 | -2050.68681986 | Eh |
| Nuclear Repulsion | 2686.63391762 | Eh |
| Electronic Energy | -4737.32073747 | Eh |
| One Electron Energy | -8148.65211684 | Eh |
| Two Electron Energy | 3411.33137937 | Eh |
| Potential Energy | -4095.16011044 | Eh |
| Kinetic Energy | 2044.47329058 | Eh |
| Virial Ratio | 2.00303918 | |
| Dispersion correction | -0.023185858 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.01533 | -18.96234 | 0.05299 |
| y | -26.97284 | 26.66833 | -0.30451 |
| z | -11.83464 | 10.44160 | -1.39304 |
| μ [Debye] | 3.62695 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68681986 | Eh |
| Final Single Point Energy | -2050.71000572 | |
| CPCM Dielectric | -0.03114532 | Eh |
| Nuclear Repulsion | 2686.63391762 | Eh |
| Dispersion correction | -0.023185858 | Eh |
Report data
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