GENERAL INFO
| Title: | Cypermethrin_beta_CONF219_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457220 |
| 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 | 1.721602 |
| Cl2 | C14 | 1.721901 |
| O3 | C15 | 1.415376 |
| O3 | C13 | 1.347239 |
| O4 | C13 | 1.202762 |
| O5 | C20 | 1.361487 |
| O5 | C23 | 1.371164 |
| N6 | C17 | 1.148578 |
| C7 | C9 | 1.519172 |
| C7 | C8 | 1.501106 |
| C7 | C11 | 1.509265 |
| C7 | C10 | 1.508293 |
| C8 | C9 | 1.513844 |
| C8 | C12 | 1.467204 |
| C8 | H29 | 1.084146 |
| C9 | C13 | 1.471505 |
| C9 | H30 | 1.084445 |
| C10 | H32 | 1.087890 |
| C10 | H33 | 1.091602 |
| C10 | H31 | 1.091383 |
| C11 | H34 | 1.089239 |
| C11 | H35 | 1.091739 |
| C11 | H36 | 1.091230 |
| C12 | H37 | 1.083585 |
| C12 | C14 | 1.326744 |
| C15 | C16 | 1.518025 |
| C15 | H38 | 1.093777 |
| C15 | C17 | 1.468927 |
| C16 | C18 | 1.388163 |
| C16 | C19 | 1.389976 |
| C18 | H39 | 1.083365 |
| C18 | C20 | 1.390185 |
| C19 | H40 | 1.082034 |
| C19 | C21 | 1.386668 |
| C20 | C22 | 1.387857 |
| C21 | C22 | 1.384613 |
| C21 | H41 | 1.082054 |
| C22 | H42 | 1.082685 |
| C23 | C25 | 1.389236 |
| C23 | C24 | 1.385704 |
| C24 | H43 | 1.082853 |
| C24 | C26 | 1.388115 |
| C25 | C27 | 1.386706 |
| C25 | H44 | 1.082656 |
| C26 | C28 | 1.387238 |
| C26 | H45 | 1.081920 |
| C27 | H46 | 1.082114 |
| C27 | C28 | 1.388442 |
| C28 | H47 | 1.082036 |
Solvation input
| CPCM Dielectric | -0.03418082Eh |
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 | -2050.68457032 | Eh |
| Nuclear Repulsion | 2729.80267981 | Eh |
| Electronic Energy | -4780.48725013 | Eh |
| One Electron Energy | -8235.74370394 | Eh |
| Two Electron Energy | 3455.25645381 | Eh |
| Potential Energy | -4095.16352710 | Eh |
| Kinetic Energy | 2044.47895677 | Eh |
| Virial Ratio | 2.00303530 | |
| Dispersion correction | -0.024592875 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.74119 | -24.76656 | 1.97462 |
| y | 12.73126 | -14.58558 | -1.85432 |
| z | 17.64845 | -16.40169 | 1.24676 |
| μ [Debye] | 7.57951 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68457032 | Eh |
| Final Single Point Energy | -2050.7091632 | |
| CPCM Dielectric | -0.03418082 | Eh |
| Nuclear Repulsion | 2729.80267981 | Eh |
| Dispersion correction | -0.024592875 | Eh |
Report data
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