GENERAL INFO
| Title: | Cypermethrin_zeta_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458041 |
| 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 | 1.720324 |
| Cl2 | C14 | 1.723556 |
| O3 | C13 | 1.341574 |
| O3 | C15 | 1.417398 |
| O4 | C13 | 1.203724 |
| O5 | C20 | 1.361669 |
| O5 | C23 | 1.368405 |
| N6 | C17 | 1.148364 |
| C7 | C8 | 1.500205 |
| C7 | C11 | 1.509290 |
| C7 | C9 | 1.515862 |
| C7 | C10 | 1.508779 |
| C8 | H29 | 1.082892 |
| C8 | C12 | 1.467346 |
| C8 | C9 | 1.519177 |
| C9 | H30 | 1.084416 |
| C9 | C13 | 1.474148 |
| C10 | H33 | 1.091634 |
| C10 | H32 | 1.087877 |
| C10 | H31 | 1.091445 |
| C11 | H35 | 1.091489 |
| C11 | H34 | 1.089347 |
| C11 | H36 | 1.091388 |
| C12 | H37 | 1.083411 |
| C12 | C14 | 1.327573 |
| C15 | C17 | 1.464838 |
| C15 | H38 | 1.095252 |
| C15 | C16 | 1.513927 |
| C16 | C18 | 1.390599 |
| C16 | C19 | 1.386341 |
| C18 | C20 | 1.387872 |
| C18 | H39 | 1.083454 |
| C19 | H40 | 1.082636 |
| C19 | C21 | 1.387630 |
| C20 | C22 | 1.390013 |
| C21 | C22 | 1.384400 |
| C21 | H41 | 1.081922 |
| C22 | H42 | 1.082714 |
| C23 | C25 | 1.388898 |
| C23 | C24 | 1.389235 |
| C24 | C26 | 1.388488 |
| C24 | H43 | 1.082801 |
| C25 | H44 | 1.083067 |
| C25 | C27 | 1.386122 |
| C26 | H45 | 1.082501 |
| C26 | C28 | 1.387633 |
| C27 | H46 | 1.082438 |
| C27 | C28 | 1.387838 |
| C28 | H47 | 1.082051 |
Solvation input
| CPCM Dielectric | -0.03175710Eh |
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 | -2050.68250507 | Eh |
| Nuclear Repulsion | 2933.05335796 | Eh |
| Electronic Energy | -4983.73586304 | Eh |
| One Electron Energy | -8641.77419951 | Eh |
| Two Electron Energy | 3658.03833648 | Eh |
| Potential Energy | -4095.15376376 | Eh |
| Kinetic Energy | 2044.47125869 | Eh |
| Virial Ratio | 2.00303807 | |
| Dispersion correction | -0.028141208 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.87052 | -12.11344 | -0.24292 |
| y | 12.06946 | -11.04894 | 1.02052 |
| z | 1.68562 | -0.74534 | 0.94029 |
| μ [Debye] | 3.58078 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68250507 | Eh |
| Final Single Point Energy | -2050.71064628 | |
| CPCM Dielectric | -0.0317571 | Eh |
| Nuclear Repulsion | 2933.05335796 | Eh |
| Dispersion correction | -0.028141208 | Eh |
Report data
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