GENERAL INFO
| Title: | Cypermethrin_beta_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421886 |
| 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 | 1.721511 |
| Cl2 | C14 | 1.723514 |
| O3 | C15 | 1.416850 |
| O3 | C13 | 1.341390 |
| O4 | C13 | 1.204668 |
| O5 | C23 | 1.369813 |
| O5 | C20 | 1.364612 |
| N6 | C17 | 1.148387 |
| C7 | C11 | 1.511396 |
| C7 | C9 | 1.517091 |
| C7 | C8 | 1.500241 |
| C7 | C10 | 1.510096 |
| C8 | H29 | 1.083556 |
| C8 | C12 | 1.467708 |
| C8 | C9 | 1.523467 |
| C9 | H30 | 1.084158 |
| C9 | C13 | 1.474709 |
| C10 | H33 | 1.086999 |
| C10 | H31 | 1.092508 |
| C10 | H32 | 1.091792 |
| C11 | H34 | 1.091584 |
| C11 | H35 | 1.091139 |
| C11 | H36 | 1.089351 |
| C12 | H37 | 1.083419 |
| C12 | C14 | 1.327331 |
| C15 | C16 | 1.514669 |
| C15 | C17 | 1.465284 |
| C15 | H38 | 1.095749 |
| C16 | C19 | 1.388870 |
| C16 | C18 | 1.385103 |
| C18 | H39 | 1.082522 |
| C18 | C20 | 1.388393 |
| C19 | H40 | 1.082922 |
| C19 | C21 | 1.386366 |
| C20 | C22 | 1.386572 |
| C21 | C22 | 1.387033 |
| C21 | H41 | 1.081946 |
| C22 | H42 | 1.082494 |
| C23 | C24 | 1.387650 |
| C23 | C25 | 1.391426 |
| C24 | H43 | 1.082830 |
| C24 | C26 | 1.387780 |
| C25 | H44 | 1.082917 |
| C25 | C27 | 1.387141 |
| C26 | C28 | 1.387871 |
| C26 | H45 | 1.082417 |
| C27 | C28 | 1.388871 |
| C27 | H46 | 1.082656 |
| C28 | H47 | 1.081975 |
Solvation input
| CPCM Dielectric | -0.03216872Eh |
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 | -2050.68267581 | Eh |
| Nuclear Repulsion | 2848.84950830 | Eh |
| Electronic Energy | -4899.53218412 | Eh |
| One Electron Energy | -8472.40997771 | Eh |
| Two Electron Energy | 3572.87779359 | Eh |
| Potential Energy | -4095.13594580 | Eh |
| Kinetic Energy | 2044.45326999 | Eh |
| Virial Ratio | 2.00304698 | |
| Dispersion correction | -0.028677103 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.67326 | -5.61973 | -0.94647 |
| y | 34.64769 | -33.58591 | 1.06178 |
| z | 11.22033 | -9.84320 | 1.37714 |
| μ [Debye] | 5.03230 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68267581 | Eh |
| Final Single Point Energy | -2050.71135291 | |
| CPCM Dielectric | -0.03216872 | Eh |
| Nuclear Repulsion | 2848.8495083 | Eh |
| Dispersion correction | -0.028677103 | Eh |
Report data
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