GENERAL INFO
| Title: | Cypermethrin_zeta_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458167 |
| 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 | 1.722034 |
| Cl2 | C14 | 1.721394 |
| O3 | C13 | 1.343624 |
| O3 | C15 | 1.411302 |
| O4 | C13 | 1.202788 |
| O5 | C20 | 1.360067 |
| O5 | C23 | 1.372460 |
| N6 | C17 | 1.148204 |
| C7 | C9 | 1.518926 |
| C7 | C8 | 1.503037 |
| C7 | C11 | 1.509108 |
| C7 | C10 | 1.509220 |
| C8 | C9 | 1.512422 |
| C8 | C12 | 1.472723 |
| C8 | H29 | 1.084009 |
| C9 | C13 | 1.474687 |
| C9 | H30 | 1.084666 |
| C10 | H31 | 1.091938 |
| C10 | H33 | 1.087799 |
| C10 | H32 | 1.091504 |
| C11 | H35 | 1.091344 |
| C11 | H36 | 1.089472 |
| C11 | H34 | 1.091850 |
| C12 | C14 | 1.326196 |
| C12 | H37 | 1.083536 |
| C15 | C16 | 1.517993 |
| C15 | H38 | 1.095560 |
| C15 | C17 | 1.466264 |
| C16 | C19 | 1.389134 |
| C16 | C18 | 1.387301 |
| C18 | C20 | 1.390829 |
| C18 | H39 | 1.081191 |
| C19 | C21 | 1.386002 |
| C19 | H40 | 1.083457 |
| C20 | C22 | 1.388790 |
| C21 | H41 | 1.082073 |
| C21 | C22 | 1.385062 |
| C22 | H42 | 1.082461 |
| C23 | C24 | 1.386268 |
| C23 | C25 | 1.389406 |
| C24 | C26 | 1.388513 |
| C24 | H43 | 1.082963 |
| C25 | C27 | 1.387202 |
| C25 | H44 | 1.083341 |
| C26 | C28 | 1.387299 |
| C26 | H45 | 1.082522 |
| C27 | H46 | 1.082216 |
| C27 | C28 | 1.389422 |
| C28 | H47 | 1.081702 |
Solvation input
| CPCM Dielectric | -0.03030510Eh |
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 | -2050.68318088 | Eh |
| Nuclear Repulsion | 2902.61340319 | Eh |
| Electronic Energy | -4953.29658407 | Eh |
| One Electron Energy | -8580.04778915 | Eh |
| Two Electron Energy | 3626.75120508 | Eh |
| Potential Energy | -4095.13418351 | Eh |
| Kinetic Energy | 2044.45100263 | Eh |
| Virial Ratio | 2.00304834 | |
| Dispersion correction | -0.028225546 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.22847 | -14.00541 | -0.77694 |
| y | 7.43701 | -7.16609 | 0.27093 |
| z | 9.06401 | -8.03544 | 1.02857 |
| μ [Debye] | 3.34804 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68318088 | Eh |
| Final Single Point Energy | -2050.71140643 | |
| CPCM Dielectric | -0.0303051 | Eh |
| Nuclear Repulsion | 2902.61340319 | Eh |
| Dispersion correction | -0.028225546 | Eh |
Report data
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