GENERAL INFO
| Title: | Cypermethrin_beta_CONF192_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421977 |
| 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 | 1.721348 |
| Cl2 | C14 | 1.722856 |
| O3 | C13 | 1.342380 |
| O3 | C15 | 1.424242 |
| O4 | C13 | 1.203870 |
| O5 | C20 | 1.363302 |
| O5 | C23 | 1.370506 |
| N6 | C17 | 1.148181 |
| C7 | C9 | 1.517672 |
| C7 | C11 | 1.509311 |
| C7 | C8 | 1.499883 |
| C7 | C10 | 1.509276 |
| C8 | C9 | 1.518466 |
| C8 | C12 | 1.467516 |
| C8 | H29 | 1.083951 |
| C9 | H30 | 1.083984 |
| C9 | C13 | 1.472251 |
| C10 | H32 | 1.087841 |
| C10 | H33 | 1.091778 |
| C10 | H31 | 1.091758 |
| C11 | H34 | 1.091658 |
| C11 | H35 | 1.091380 |
| C11 | H36 | 1.089335 |
| C12 | H37 | 1.083449 |
| C12 | C14 | 1.327209 |
| C15 | C17 | 1.467402 |
| C15 | H38 | 1.092706 |
| C15 | C16 | 1.511128 |
| C16 | C19 | 1.391023 |
| C16 | C18 | 1.387993 |
| C18 | C20 | 1.388852 |
| C18 | H39 | 1.082374 |
| C19 | H40 | 1.083019 |
| C19 | C21 | 1.385650 |
| C20 | C22 | 1.387558 |
| C21 | H41 | 1.081902 |
| C21 | C22 | 1.386139 |
| C22 | H42 | 1.082766 |
| C23 | C24 | 1.386660 |
| C23 | C25 | 1.389999 |
| C24 | H43 | 1.082705 |
| C24 | C26 | 1.387755 |
| C25 | H44 | 1.083101 |
| C25 | C27 | 1.386981 |
| C26 | C28 | 1.387605 |
| C26 | H45 | 1.082334 |
| C27 | H46 | 1.082459 |
| C27 | C28 | 1.388761 |
| C28 | H47 | 1.081985 |
Solvation input
| CPCM Dielectric | -0.03387034Eh |
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 | -2050.68457326 | Eh |
| Nuclear Repulsion | 2799.01212013 | Eh |
| Electronic Energy | -4849.69669340 | Eh |
| One Electron Energy | -8374.17285173 | Eh |
| Two Electron Energy | 3524.47615834 | Eh |
| Potential Energy | -4095.16270474 | Eh |
| Kinetic Energy | 2044.47813147 | Eh |
| Virial Ratio | 2.00303571 | |
| Dispersion correction | -0.025544210 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.31012 | -17.28229 | 1.02783 |
| y | 13.14865 | -14.92343 | -1.77479 |
| z | 25.47260 | -22.87471 | 2.59789 |
| μ [Debye] | 8.41306 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68457326 | Eh |
| Final Single Point Energy | -2050.71011747 | |
| CPCM Dielectric | -0.03387034 | Eh |
| Nuclear Repulsion | 2799.01212013 | Eh |
| Dispersion correction | -0.025544210 | Eh |
Report data
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