GENERAL INFO
| Title: | Cypermethrin_theta_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457769 |
| 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 | 1.720998 |
| Cl2 | C14 | 1.722026 |
| O3 | C15 | 1.418651 |
| O3 | C13 | 1.343697 |
| O4 | C13 | 1.202872 |
| O5 | C20 | 1.363568 |
| O5 | C23 | 1.369270 |
| N6 | C17 | 1.148332 |
| C7 | C8 | 1.503832 |
| C7 | C11 | 1.508951 |
| C7 | C10 | 1.508468 |
| C7 | C9 | 1.518642 |
| C8 | H29 | 1.083840 |
| C8 | C12 | 1.467753 |
| C8 | C9 | 1.511604 |
| C9 | H30 | 1.084567 |
| C9 | C13 | 1.473756 |
| C10 | H31 | 1.088113 |
| C10 | H33 | 1.091502 |
| C10 | H32 | 1.091890 |
| C11 | H34 | 1.089242 |
| C11 | H35 | 1.091633 |
| C11 | H36 | 1.091164 |
| C12 | H37 | 1.083508 |
| C12 | C14 | 1.326865 |
| C15 | C16 | 1.513027 |
| C15 | H38 | 1.095318 |
| C15 | C17 | 1.464424 |
| C16 | C19 | 1.386387 |
| C16 | C18 | 1.388294 |
| C18 | C20 | 1.386492 |
| C18 | H39 | 1.083578 |
| C19 | C21 | 1.387558 |
| C19 | H40 | 1.082509 |
| C20 | C22 | 1.390502 |
| C21 | C22 | 1.385230 |
| C21 | H41 | 1.081741 |
| C22 | H42 | 1.082608 |
| C23 | C24 | 1.387079 |
| C23 | C25 | 1.389302 |
| C24 | H43 | 1.082619 |
| C24 | C26 | 1.387242 |
| C25 | H44 | 1.082740 |
| C25 | C27 | 1.387188 |
| C26 | H45 | 1.082045 |
| C26 | C28 | 1.387652 |
| C27 | C28 | 1.387967 |
| C27 | H46 | 1.082166 |
| C28 | H47 | 1.081887 |
Solvation input
| CPCM Dielectric | -0.03196762Eh |
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 | -2050.68626694 | Eh |
| Nuclear Repulsion | 2732.09154308 | Eh |
| Electronic Energy | -4782.77781002 | Eh |
| One Electron Energy | -8239.33144107 | Eh |
| Two Electron Energy | 3456.55363105 | Eh |
| Potential Energy | -4095.17292741 | Eh |
| Kinetic Energy | 2044.48666047 | Eh |
| Virial Ratio | 2.00303235 | |
| Dispersion correction | -0.024774157 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.24225 | 2.36640 | 1.12415 |
| y | 39.70140 | -38.47649 | 1.22491 |
| z | 0.44256 | 0.41665 | 0.85921 |
| μ [Debye] | 4.75688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68626694 | Eh |
| Final Single Point Energy | -2050.7110411 | |
| CPCM Dielectric | -0.03196762 | Eh |
| Nuclear Repulsion | 2732.09154308 | Eh |
| Dispersion correction | -0.024774157 | Eh |
Report data
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