GENERAL INFO
| Title: | Cypermethrin_beta_CONF149_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457183 |
| 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 | 1.721627 |
| Cl2 | C14 | 1.723099 |
| O3 | C13 | 1.343105 |
| O3 | C15 | 1.423465 |
| O4 | C13 | 1.203430 |
| O5 | C20 | 1.362175 |
| O5 | C23 | 1.368483 |
| N6 | C17 | 1.148648 |
| C7 | C8 | 1.501664 |
| C7 | C9 | 1.518321 |
| C7 | C11 | 1.509526 |
| C7 | C10 | 1.508609 |
| C8 | H29 | 1.084086 |
| C8 | C9 | 1.514776 |
| C8 | C12 | 1.467619 |
| C9 | H30 | 1.084256 |
| C9 | C13 | 1.472787 |
| C10 | H32 | 1.091851 |
| C10 | H31 | 1.088141 |
| C10 | H33 | 1.091510 |
| C11 | H34 | 1.091674 |
| C11 | H35 | 1.091359 |
| C11 | H36 | 1.089321 |
| C12 | H37 | 1.083529 |
| C12 | C14 | 1.327199 |
| C15 | C17 | 1.466880 |
| C15 | H38 | 1.092984 |
| C15 | C16 | 1.511842 |
| C16 | C19 | 1.391229 |
| C16 | C18 | 1.387145 |
| C18 | H39 | 1.082813 |
| C18 | C20 | 1.389522 |
| C19 | H40 | 1.082961 |
| C19 | C21 | 1.385275 |
| C20 | C22 | 1.387607 |
| C21 | C22 | 1.385936 |
| C21 | H41 | 1.081936 |
| C22 | H42 | 1.082769 |
| C23 | C24 | 1.389893 |
| C23 | C25 | 1.387920 |
| C24 | H43 | 1.082810 |
| C24 | C26 | 1.387667 |
| C25 | H44 | 1.082913 |
| C25 | C27 | 1.387085 |
| C26 | H45 | 1.082396 |
| C26 | C28 | 1.388285 |
| C27 | H46 | 1.082402 |
| C27 | C28 | 1.387971 |
| C28 | H47 | 1.082021 |
Solvation input
| CPCM Dielectric | -0.03328786Eh |
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 | -2050.68476307 | Eh |
| Nuclear Repulsion | 2784.37625192 | Eh |
| Electronic Energy | -4835.06101499 | Eh |
| One Electron Energy | -8344.84338950 | Eh |
| Two Electron Energy | 3509.78237451 | Eh |
| Potential Energy | -4095.15312696 | Eh |
| Kinetic Energy | 2044.46836389 | Eh |
| Virial Ratio | 2.00304059 | |
| Dispersion correction | -0.025113598 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.09843 | -19.95077 | 1.14766 |
| y | 9.91098 | -11.95199 | -2.04101 |
| z | 23.69316 | -21.40740 | 2.28576 |
| μ [Debye] | 8.31736 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68476307 | Eh |
| Final Single Point Energy | -2050.70987667 | |
| CPCM Dielectric | -0.03328786 | Eh |
| Nuclear Repulsion | 2784.37625192 | Eh |
| Dispersion correction | -0.025113598 | Eh |
Report data
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