GENERAL INFO
| Title: | Cypermethrin_theta_CONF130_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421517 |
| 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 | 1.721423 |
| Cl2 | C14 | 1.723022 |
| O3 | C13 | 1.343742 |
| O3 | C15 | 1.420052 |
| O4 | C13 | 1.203081 |
| O5 | C23 | 1.370286 |
| O5 | C20 | 1.361500 |
| N6 | C17 | 1.148591 |
| C7 | C10 | 1.508807 |
| C7 | C11 | 1.509354 |
| C7 | C9 | 1.517397 |
| C7 | C8 | 1.502321 |
| C8 | C12 | 1.468105 |
| C8 | H29 | 1.084140 |
| C8 | C9 | 1.514800 |
| C9 | C13 | 1.473127 |
| C9 | H30 | 1.084330 |
| C10 | H32 | 1.087885 |
| C10 | H31 | 1.091420 |
| C10 | H33 | 1.091891 |
| C11 | H35 | 1.091654 |
| C11 | H34 | 1.089237 |
| C11 | H36 | 1.091421 |
| C12 | C14 | 1.327050 |
| C12 | H37 | 1.083602 |
| C15 | C16 | 1.511376 |
| C15 | H38 | 1.095232 |
| C15 | C17 | 1.464930 |
| C16 | C18 | 1.385051 |
| C16 | C19 | 1.390271 |
| C18 | C20 | 1.389346 |
| C18 | H39 | 1.083619 |
| C19 | H40 | 1.082592 |
| C19 | C21 | 1.385704 |
| C20 | C22 | 1.388981 |
| C21 | H41 | 1.082033 |
| C21 | C22 | 1.387764 |
| C22 | H42 | 1.082430 |
| C23 | C25 | 1.386879 |
| C23 | C24 | 1.389400 |
| C24 | H43 | 1.083029 |
| C24 | C26 | 1.387119 |
| C25 | C27 | 1.388057 |
| C25 | H44 | 1.082894 |
| C26 | H45 | 1.082358 |
| C26 | C28 | 1.388984 |
| C27 | H46 | 1.082401 |
| C27 | C28 | 1.387716 |
| C28 | H47 | 1.082030 |
Solvation input
| CPCM Dielectric | -0.03197959Eh |
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 | -2050.68691385 | Eh |
| Nuclear Repulsion | 2661.68983074 | Eh |
| Electronic Energy | -4712.37674460 | Eh |
| One Electron Energy | -8098.65979164 | Eh |
| Two Electron Energy | 3386.28304705 | Eh |
| Potential Energy | -4095.15171559 | Eh |
| Kinetic Energy | 2044.46480174 | Eh |
| Virial Ratio | 2.00304339 | |
| Dispersion correction | -0.023197887 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.41227 | 6.65373 | 1.24146 |
| y | 37.76443 | -36.58609 | 1.17834 |
| z | -15.65885 | 14.01008 | -1.64877 |
| μ [Debye] | 6.04079 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68691385 | Eh |
| Final Single Point Energy | -2050.71011174 | |
| CPCM Dielectric | -0.03197959 | Eh |
| Nuclear Repulsion | 2661.68983074 | Eh |
| Dispersion correction | -0.023197887 | Eh |
Report data
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