GENERAL INFO
| Title: | Cypermethrin_zeta_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420979 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720297 |
| Cl2 | C14 | 1.722902 |
| O3 | C13 | 1.348431 |
| O3 | C15 | 1.410360 |
| O4 | C13 | 1.202696 |
| O5 | C23 | 1.372994 |
| O5 | C20 | 1.359096 |
| N6 | C17 | 1.148932 |
| C7 | C8 | 1.500636 |
| C7 | C11 | 1.509950 |
| C7 | C10 | 1.508633 |
| C7 | C9 | 1.515987 |
| C8 | H29 | 1.084169 |
| C8 | C12 | 1.467771 |
| C8 | C9 | 1.520143 |
| C9 | C13 | 1.470535 |
| C9 | H30 | 1.083967 |
| C10 | H33 | 1.091601 |
| C10 | H32 | 1.087246 |
| C10 | H31 | 1.091667 |
| C11 | H34 | 1.091529 |
| C11 | H35 | 1.091374 |
| C11 | H36 | 1.089320 |
| C12 | C14 | 1.326685 |
| C12 | H37 | 1.083388 |
| C15 | C16 | 1.518916 |
| C15 | C17 | 1.470500 |
| C15 | H38 | 1.094302 |
| C16 | C18 | 1.389497 |
| C16 | C19 | 1.388422 |
| C18 | C20 | 1.389686 |
| C18 | H39 | 1.081639 |
| C19 | H40 | 1.082973 |
| C19 | C21 | 1.387358 |
| C20 | C22 | 1.389769 |
| C21 | C22 | 1.383197 |
| C21 | H41 | 1.082022 |
| C22 | H42 | 1.082631 |
| C23 | C24 | 1.388419 |
| C23 | C25 | 1.385897 |
| C24 | C26 | 1.387339 |
| C24 | H43 | 1.083237 |
| C25 | C27 | 1.388275 |
| C25 | H44 | 1.082860 |
| C26 | H45 | 1.082394 |
| C26 | C28 | 1.389209 |
| C27 | H46 | 1.081819 |
| C27 | C28 | 1.387442 |
| C28 | H47 | 1.082023 |
Solvation input
| CPCM Dielectric | -0.03331815Eh |
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 | -2050.68411582 | Eh |
| Nuclear Repulsion | 2910.33954382 | Eh |
| Electronic Energy | -4961.02365965 | Eh |
| One Electron Energy | -8596.31489405 | Eh |
| Two Electron Energy | 3635.29123441 | Eh |
| Potential Energy | -4095.14552853 | Eh |
| Kinetic Energy | 2044.46141271 | Eh |
| Virial Ratio | 2.00304369 | |
| Dispersion correction | -0.027904872 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.09580 | -14.18259 | -1.08679 |
| y | 9.51753 | -9.53052 | -0.01299 |
| z | 8.42950 | -6.07647 | 2.35303 |
| μ [Debye] | 6.58812 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68411582 | Eh |
| Final Single Point Energy | -2050.7120207 | |
| CPCM Dielectric | -0.03331815 | Eh |
| Nuclear Repulsion | 2910.33954382 | Eh |
| Dispersion correction | -0.027904872 | Eh |
Report data
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