GENERAL INFO
| Title: | Cypermethrin_beta_CONF80_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457327 |
| 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 | 1.721466 |
| Cl2 | C14 | 1.722410 |
| O3 | C15 | 1.422279 |
| O3 | C13 | 1.343820 |
| O4 | C13 | 1.203768 |
| O5 | C20 | 1.363313 |
| O5 | C23 | 1.369230 |
| N6 | C17 | 1.148470 |
| C7 | C9 | 1.515557 |
| C7 | C10 | 1.508773 |
| C7 | C11 | 1.510068 |
| C7 | C8 | 1.499627 |
| C8 | C9 | 1.521132 |
| C8 | H29 | 1.084219 |
| C8 | C12 | 1.467345 |
| C9 | H30 | 1.084035 |
| C9 | C13 | 1.472650 |
| C10 | H33 | 1.091425 |
| C10 | H32 | 1.091602 |
| C10 | H31 | 1.087177 |
| C11 | H34 | 1.091673 |
| C11 | H36 | 1.089261 |
| C11 | H35 | 1.091304 |
| C12 | H37 | 1.083492 |
| C12 | C14 | 1.327078 |
| C15 | C17 | 1.464083 |
| C15 | H38 | 1.094998 |
| C15 | C16 | 1.511248 |
| C16 | C18 | 1.385394 |
| C16 | C19 | 1.389829 |
| C18 | H39 | 1.083158 |
| C18 | C20 | 1.388721 |
| C19 | H40 | 1.083021 |
| C19 | C21 | 1.385762 |
| C20 | C22 | 1.387345 |
| C21 | H41 | 1.081938 |
| C21 | C22 | 1.386968 |
| C22 | H42 | 1.082686 |
| C23 | C25 | 1.389907 |
| C23 | C24 | 1.387730 |
| C24 | H43 | 1.082846 |
| C24 | C26 | 1.387172 |
| C25 | C27 | 1.387454 |
| C25 | H44 | 1.082980 |
| C26 | H45 | 1.082349 |
| C26 | C28 | 1.387821 |
| C27 | C28 | 1.388164 |
| C27 | H46 | 1.082371 |
| C28 | H47 | 1.081984 |
Solvation input
| CPCM Dielectric | -0.03107750Eh |
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 | -2050.68607365 | Eh |
| Nuclear Repulsion | 2747.36881940 | Eh |
| Electronic Energy | -4798.05489305 | Eh |
| One Electron Energy | -8270.14297968 | Eh |
| Two Electron Energy | 3472.08808664 | Eh |
| Potential Energy | -4095.16423018 | Eh |
| Kinetic Energy | 2044.47815653 | Eh |
| Virial Ratio | 2.00303643 | |
| Dispersion correction | -0.023592451 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.94284 | -10.15156 | -1.20872 |
| y | 1.15667 | -1.80932 | -0.65265 |
| z | 25.81610 | -25.12041 | 0.69569 |
| μ [Debye] | 3.91382 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68607365 | Eh |
| Final Single Point Energy | -2050.7096661 | |
| CPCM Dielectric | -0.0310775 | Eh |
| Nuclear Repulsion | 2747.3688194 | Eh |
| Dispersion correction | -0.023592451 | Eh |
Report data
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