GENERAL INFO
| Title: | Cypermethrin_theta_CONF73_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457780 |
| 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 | 1.721718 |
| Cl2 | C14 | 1.722993 |
| O3 | C15 | 1.420042 |
| O3 | C13 | 1.344725 |
| O4 | C13 | 1.202950 |
| O5 | C20 | 1.362207 |
| O5 | C23 | 1.370846 |
| N6 | C17 | 1.148535 |
| C7 | C8 | 1.503530 |
| C7 | C9 | 1.518163 |
| C7 | C10 | 1.509137 |
| C7 | C11 | 1.508892 |
| C8 | C12 | 1.467735 |
| C8 | H29 | 1.084029 |
| C8 | C9 | 1.511463 |
| C9 | H30 | 1.084466 |
| C9 | C13 | 1.472852 |
| C10 | H31 | 1.092067 |
| C10 | H33 | 1.088050 |
| C10 | H32 | 1.091565 |
| C11 | H34 | 1.091745 |
| C11 | H35 | 1.091421 |
| C11 | H36 | 1.089367 |
| C12 | C14 | 1.326883 |
| C12 | H37 | 1.083596 |
| C15 | H38 | 1.095381 |
| C15 | C17 | 1.464684 |
| C15 | C16 | 1.512264 |
| C16 | C18 | 1.388502 |
| C16 | C19 | 1.386655 |
| C18 | C20 | 1.386661 |
| C18 | H39 | 1.083709 |
| C19 | H40 | 1.082500 |
| C19 | C21 | 1.387617 |
| C20 | C22 | 1.390936 |
| C21 | C22 | 1.385601 |
| C21 | H41 | 1.082013 |
| C22 | H42 | 1.082387 |
| C23 | C25 | 1.389298 |
| C23 | C24 | 1.386402 |
| C24 | H43 | 1.082867 |
| C24 | C26 | 1.388247 |
| C25 | C27 | 1.386863 |
| C25 | H44 | 1.083200 |
| C26 | C28 | 1.387604 |
| C26 | H45 | 1.082389 |
| C27 | C28 | 1.389084 |
| C27 | H46 | 1.082344 |
| C28 | H47 | 1.082017 |
Solvation input
| CPCM Dielectric | -0.03151625Eh |
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 | -2050.68632675 | Eh |
| Nuclear Repulsion | 2702.19946915 | Eh |
| Electronic Energy | -4752.88579590 | Eh |
| One Electron Energy | -8179.77751724 | Eh |
| Two Electron Energy | 3426.89172134 | Eh |
| Potential Energy | -4095.16101686 | Eh |
| Kinetic Energy | 2044.47469011 | Eh |
| Virial Ratio | 2.00303826 | |
| Dispersion correction | -0.024202536 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.94276 | 1.81183 | 0.86907 |
| y | 42.82564 | -41.45924 | 1.36640 |
| z | 5.32707 | -4.36561 | 0.96146 |
| μ [Debye] | 4.78690 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68632675 | Eh |
| Final Single Point Energy | -2050.71052929 | |
| CPCM Dielectric | -0.03151625 | Eh |
| Nuclear Repulsion | 2702.19946915 | Eh |
| Dispersion correction | -0.024202536 | Eh |
Report data
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