GENERAL INFO
| Title: | Cypermethrin_beta_CONF141_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457180 |
| 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 | 1.721352 |
| Cl2 | C14 | 1.722963 |
| O3 | C13 | 1.344286 |
| O3 | C15 | 1.420666 |
| O4 | C13 | 1.203287 |
| O5 | C23 | 1.371972 |
| O5 | C20 | 1.361679 |
| N6 | C17 | 1.148400 |
| C7 | C8 | 1.500630 |
| C7 | C10 | 1.508734 |
| C7 | C11 | 1.510147 |
| C7 | C9 | 1.516605 |
| C8 | C12 | 1.467498 |
| C8 | H29 | 1.084151 |
| C8 | C9 | 1.519488 |
| C9 | H30 | 1.083961 |
| C9 | C13 | 1.472305 |
| C10 | H31 | 1.091804 |
| C10 | H32 | 1.091583 |
| C10 | H33 | 1.087459 |
| C11 | H35 | 1.091443 |
| C11 | H36 | 1.089291 |
| C11 | H34 | 1.091574 |
| C12 | H37 | 1.083460 |
| C12 | C14 | 1.327135 |
| C15 | C17 | 1.464596 |
| C15 | H38 | 1.095358 |
| C15 | C16 | 1.511616 |
| C16 | C19 | 1.386136 |
| C16 | C18 | 1.390015 |
| C18 | C20 | 1.387988 |
| C18 | H39 | 1.083733 |
| C19 | C21 | 1.387938 |
| C19 | H40 | 1.082535 |
| C20 | C22 | 1.390668 |
| C21 | C22 | 1.383884 |
| C21 | H41 | 1.082037 |
| C22 | H42 | 1.082742 |
| C23 | C24 | 1.389267 |
| C23 | C25 | 1.386126 |
| C24 | H43 | 1.083273 |
| C24 | C26 | 1.386921 |
| C25 | H44 | 1.082921 |
| C25 | C27 | 1.388517 |
| C26 | H45 | 1.082428 |
| C26 | C28 | 1.389269 |
| C27 | H46 | 1.082401 |
| C27 | C28 | 1.387508 |
| C28 | H47 | 1.082078 |
Solvation input
| CPCM Dielectric | -0.03176182Eh |
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 | -2050.68668767 | Eh |
| Nuclear Repulsion | 2770.34301898 | Eh |
| Electronic Energy | -4821.02970664 | Eh |
| One Electron Energy | -8316.37918563 | Eh |
| Two Electron Energy | 3495.34947899 | Eh |
| Potential Energy | -4095.15221470 | Eh |
| Kinetic Energy | 2044.46552703 | Eh |
| Virial Ratio | 2.00304293 | |
| Dispersion correction | -0.023413109 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.32646 | -14.82497 | -0.49851 |
| y | -6.36909 | 5.47625 | -0.89284 |
| z | -15.83658 | 15.66237 | -0.17421 |
| μ [Debye] | 2.63665 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68668767 | Eh |
| Final Single Point Energy | -2050.71010077 | |
| CPCM Dielectric | -0.03176182 | Eh |
| Nuclear Repulsion | 2770.34301898 | Eh |
| Dispersion correction | -0.023413109 | Eh |
Report data
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