GENERAL INFO
| Title: | Cypermethrin_zeta_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458174 |
| 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 | 1.717838 |
| Cl2 | C14 | 1.720596 |
| O3 | C13 | 1.344429 |
| O3 | C15 | 1.410965 |
| O4 | C13 | 1.203298 |
| O5 | C23 | 1.369997 |
| O5 | C20 | 1.361715 |
| N6 | C17 | 1.148340 |
| C7 | C11 | 1.509715 |
| C7 | C8 | 1.490815 |
| C7 | C10 | 1.508680 |
| C7 | C9 | 1.524312 |
| C8 | C12 | 1.479966 |
| C8 | H29 | 1.087398 |
| C8 | C9 | 1.512608 |
| C9 | C13 | 1.471978 |
| C9 | H30 | 1.084022 |
| C10 | H33 | 1.091554 |
| C10 | H32 | 1.087537 |
| C10 | H31 | 1.091682 |
| C11 | H35 | 1.091373 |
| C11 | H36 | 1.090474 |
| C11 | H34 | 1.091779 |
| C12 | C14 | 1.324716 |
| C12 | H37 | 1.084289 |
| C15 | C16 | 1.517213 |
| C15 | H38 | 1.095369 |
| C15 | C17 | 1.467455 |
| C16 | C18 | 1.386717 |
| C16 | C19 | 1.389768 |
| C18 | C20 | 1.390172 |
| C18 | H39 | 1.081074 |
| C19 | C21 | 1.385915 |
| C19 | H40 | 1.083218 |
| C20 | C22 | 1.387280 |
| C21 | H41 | 1.082013 |
| C21 | C22 | 1.385767 |
| C22 | H42 | 1.082630 |
| C23 | C25 | 1.390059 |
| C23 | C24 | 1.387192 |
| C24 | C26 | 1.387112 |
| C24 | H43 | 1.082946 |
| C25 | C27 | 1.387717 |
| C25 | H44 | 1.082720 |
| C26 | H45 | 1.082309 |
| C26 | C28 | 1.387443 |
| C27 | H46 | 1.082508 |
| C27 | C28 | 1.388342 |
| C28 | H47 | 1.081811 |
Solvation input
| CPCM Dielectric | -0.02919504Eh |
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 | -2050.67998607 | Eh |
| Nuclear Repulsion | 2983.73136650 | Eh |
| Electronic Energy | -5034.41135258 | Eh |
| One Electron Energy | -8742.36486216 | Eh |
| Two Electron Energy | 3707.95350959 | Eh |
| Potential Energy | -4095.15289991 | Eh |
| Kinetic Energy | 2044.47291384 | Eh |
| Virial Ratio | 2.00303603 | |
| Dispersion correction | -0.031290373 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.27753 | -6.74418 | -1.46665 |
| y | 9.29113 | -9.48370 | -0.19256 |
| z | -17.25367 | 16.71527 | -0.53840 |
| μ [Debye] | 4.00123 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67998607 | Eh |
| Final Single Point Energy | -2050.71127645 | |
| CPCM Dielectric | -0.02919504 | Eh |
| Nuclear Repulsion | 2983.7313665 | Eh |
| Dispersion correction | -0.031290373 | Eh |
Report data
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