GENERAL INFO
| Title: | Cypermethrin_beta_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457157 |
| 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 | 1.714628 |
| Cl2 | C14 | 1.723861 |
| O3 | C15 | 1.415740 |
| O3 | C13 | 1.346716 |
| O4 | C13 | 1.203774 |
| O5 | C20 | 1.366193 |
| O5 | C23 | 1.370231 |
| N6 | C17 | 1.148604 |
| C7 | C8 | 1.491986 |
| C7 | C10 | 1.507849 |
| C7 | C9 | 1.522908 |
| C7 | C11 | 1.509571 |
| C8 | H29 | 1.088106 |
| C8 | C9 | 1.511197 |
| C8 | C12 | 1.478137 |
| C9 | H30 | 1.082977 |
| C9 | C13 | 1.471523 |
| C10 | H32 | 1.091803 |
| C10 | H33 | 1.087238 |
| C10 | H31 | 1.091671 |
| C11 | H35 | 1.091762 |
| C11 | H36 | 1.091422 |
| C11 | H34 | 1.090560 |
| C12 | C14 | 1.325160 |
| C12 | H37 | 1.084934 |
| C15 | H38 | 1.096053 |
| C15 | C16 | 1.515886 |
| C15 | C17 | 1.464539 |
| C16 | C19 | 1.389775 |
| C16 | C18 | 1.384781 |
| C18 | C20 | 1.388930 |
| C18 | H39 | 1.082456 |
| C19 | C21 | 1.385431 |
| C19 | H40 | 1.083206 |
| C20 | C22 | 1.385445 |
| C21 | C22 | 1.387619 |
| C21 | H41 | 1.081945 |
| C22 | H42 | 1.082568 |
| C23 | C25 | 1.390392 |
| C23 | C24 | 1.387895 |
| C24 | H43 | 1.083009 |
| C24 | C26 | 1.386695 |
| C25 | H44 | 1.082793 |
| C25 | C27 | 1.387666 |
| C26 | C28 | 1.387786 |
| C26 | H45 | 1.082515 |
| C27 | C28 | 1.387658 |
| C27 | H46 | 1.082683 |
| C28 | H47 | 1.081946 |
Solvation input
| CPCM Dielectric | -0.02997580Eh |
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 | -2050.68097519 | Eh |
| Nuclear Repulsion | 2996.48973915 | Eh |
| Electronic Energy | -5047.17071434 | Eh |
| One Electron Energy | -8768.68005924 | Eh |
| Two Electron Energy | 3721.50934489 | Eh |
| Potential Energy | -4095.16341917 | Eh |
| Kinetic Energy | 2044.48244397 | Eh |
| Virial Ratio | 2.00303183 | |
| Dispersion correction | -0.031393205 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.67658 | -4.92019 | -1.24362 |
| y | -13.49617 | 12.60443 | -0.89174 |
| z | 18.63877 | -16.78249 | 1.85628 |
| μ [Debye] | 6.11488 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68097519 | Eh |
| Final Single Point Energy | -2050.7123684 | |
| CPCM Dielectric | -0.0299758 | Eh |
| Nuclear Repulsion | 2996.48973915 | Eh |
| Dispersion correction | -0.031393205 | Eh |
Report data
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