GENERAL INFO
| Title: | Cypermethrin_theta_CONF193_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457696 |
| 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 | 1.721922 |
| Cl2 | C14 | 1.722162 |
| O3 | C15 | 1.419050 |
| O3 | C13 | 1.339549 |
| O4 | C13 | 1.204378 |
| O5 | C20 | 1.360961 |
| O5 | C23 | 1.369503 |
| N6 | C17 | 1.148197 |
| C7 | C9 | 1.516070 |
| C7 | C8 | 1.498637 |
| C7 | C11 | 1.510827 |
| C7 | C10 | 1.510123 |
| C8 | C9 | 1.524502 |
| C8 | H29 | 1.083147 |
| C8 | C12 | 1.467067 |
| C9 | H30 | 1.084148 |
| C9 | C13 | 1.473450 |
| C10 | H31 | 1.091538 |
| C10 | H32 | 1.091463 |
| C10 | H33 | 1.087089 |
| C11 | H34 | 1.091540 |
| C11 | H36 | 1.089493 |
| C11 | H35 | 1.091229 |
| C12 | C14 | 1.327234 |
| C12 | H37 | 1.083222 |
| C15 | C16 | 1.512302 |
| C15 | C17 | 1.464177 |
| C15 | H38 | 1.094802 |
| C16 | C18 | 1.387141 |
| C16 | C19 | 1.389570 |
| C18 | H39 | 1.083230 |
| C18 | C20 | 1.390207 |
| C19 | H40 | 1.082481 |
| C19 | C21 | 1.385781 |
| C20 | C22 | 1.388661 |
| C21 | H41 | 1.081951 |
| C21 | C22 | 1.385710 |
| C22 | H42 | 1.082730 |
| C23 | C25 | 1.387039 |
| C23 | C24 | 1.389420 |
| C24 | H43 | 1.083004 |
| C24 | C26 | 1.387337 |
| C25 | C27 | 1.387570 |
| C25 | H44 | 1.082756 |
| C26 | H45 | 1.082217 |
| C26 | C28 | 1.388538 |
| C27 | H46 | 1.082289 |
| C27 | C28 | 1.387642 |
| C28 | H47 | 1.082033 |
Solvation input
| CPCM Dielectric | -0.03167102Eh |
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 | -2050.68375410 | Eh |
| Nuclear Repulsion | 2753.96520132 | Eh |
| Electronic Energy | -4804.64895542 | Eh |
| One Electron Energy | -8283.10151407 | Eh |
| Two Electron Energy | 3478.45255865 | Eh |
| Potential Energy | -4095.15907037 | Eh |
| Kinetic Energy | 2044.47531627 | Eh |
| Virial Ratio | 2.00303669 | |
| Dispersion correction | -0.024609019 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.19205 | 7.47094 | 1.27888 |
| y | 2.50569 | -3.22361 | -0.71792 |
| z | 29.06576 | -28.04740 | 1.01836 |
| μ [Debye] | 4.53838 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6837541 | Eh |
| Final Single Point Energy | -2050.70836312 | |
| CPCM Dielectric | -0.03167102 | Eh |
| Nuclear Repulsion | 2753.96520132 | Eh |
| Dispersion correction | -0.024609019 | Eh |
Report data
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