GENERAL INFO
| Title: | Cypermethrin_zeta_CONF358_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458154 |
| 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 | 1.719577 |
| Cl2 | C14 | 1.719209 |
| O3 | C15 | 1.425699 |
| O3 | C13 | 1.344656 |
| O4 | C13 | 1.204706 |
| O5 | C20 | 1.361249 |
| O5 | C23 | 1.372487 |
| N6 | C17 | 1.148118 |
| C7 | C11 | 1.509236 |
| C7 | C8 | 1.488345 |
| C7 | C10 | 1.508974 |
| C7 | C9 | 1.522756 |
| C8 | H29 | 1.087470 |
| C8 | C12 | 1.479152 |
| C8 | C9 | 1.515161 |
| C9 | H30 | 1.083961 |
| C9 | C13 | 1.470041 |
| C10 | H31 | 1.091662 |
| C10 | H33 | 1.091459 |
| C10 | H32 | 1.087397 |
| C11 | H36 | 1.091886 |
| C11 | H35 | 1.090624 |
| C11 | H34 | 1.091288 |
| C12 | C14 | 1.325343 |
| C12 | H37 | 1.084227 |
| C15 | C16 | 1.508041 |
| C15 | C17 | 1.464468 |
| C15 | H38 | 1.093637 |
| C16 | C19 | 1.388902 |
| C16 | C18 | 1.389144 |
| C18 | C20 | 1.387676 |
| C18 | H39 | 1.084484 |
| C19 | H40 | 1.082142 |
| C19 | C21 | 1.386656 |
| C20 | C22 | 1.391136 |
| C21 | H41 | 1.081954 |
| C21 | C22 | 1.385819 |
| C22 | H42 | 1.082343 |
| C23 | C24 | 1.385805 |
| C23 | C25 | 1.388750 |
| C24 | H43 | 1.082875 |
| C24 | C26 | 1.388759 |
| C25 | H44 | 1.083317 |
| C25 | C27 | 1.386761 |
| C26 | C28 | 1.387432 |
| C26 | H45 | 1.082424 |
| C27 | C28 | 1.389298 |
| C27 | H46 | 1.082366 |
| C28 | H47 | 1.082119 |
Solvation input
| CPCM Dielectric | -0.02941529Eh |
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 | -2050.68436677 | Eh |
| Nuclear Repulsion | 2704.55756948 | Eh |
| Electronic Energy | -4755.24193625 | Eh |
| One Electron Energy | -8184.84597737 | Eh |
| Two Electron Energy | 3429.60404113 | Eh |
| Potential Energy | -4095.16502774 | Eh |
| Kinetic Energy | 2044.48066098 | Eh |
| Virial Ratio | 2.00303437 | |
| Dispersion correction | -0.023756571 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.59486 | 3.41819 | -1.17667 |
| y | -27.12823 | 26.81298 | -0.31525 |
| z | 34.64461 | -31.58439 | 3.06022 |
| μ [Debye] | 8.37209 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68436677 | Eh |
| Final Single Point Energy | -2050.70812334 | |
| CPCM Dielectric | -0.02941529 | Eh |
| Nuclear Repulsion | 2704.55756948 | Eh |
| Dispersion correction | -0.023756571 | Eh |
Report data
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