GENERAL INFO
| Title: | Cypermethrin_zeta_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421009 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721246 |
| Cl2 | C14 | 1.722991 |
| O3 | C15 | 1.422950 |
| O3 | C13 | 1.343449 |
| O4 | C13 | 1.203571 |
| O5 | C20 | 1.361554 |
| O5 | C23 | 1.370777 |
| N6 | C17 | 1.148314 |
| C7 | C8 | 1.500174 |
| C7 | C10 | 1.509139 |
| C7 | C9 | 1.517674 |
| C7 | C11 | 1.509297 |
| C8 | H29 | 1.084067 |
| C8 | C12 | 1.467463 |
| C8 | C9 | 1.517377 |
| C9 | H30 | 1.084082 |
| C9 | C13 | 1.472423 |
| C10 | H32 | 1.091466 |
| C10 | H31 | 1.092196 |
| C10 | H33 | 1.087383 |
| C11 | H34 | 1.091647 |
| C11 | H35 | 1.091823 |
| C11 | H36 | 1.089332 |
| C12 | C14 | 1.326913 |
| C12 | H37 | 1.083445 |
| C15 | C16 | 1.510388 |
| C15 | H38 | 1.094578 |
| C15 | C17 | 1.464153 |
| C16 | C19 | 1.385759 |
| C16 | C18 | 1.390679 |
| C18 | C20 | 1.387149 |
| C18 | H39 | 1.084022 |
| C19 | C21 | 1.388314 |
| C19 | H40 | 1.082467 |
| C20 | C22 | 1.390787 |
| C21 | H41 | 1.081893 |
| C21 | C22 | 1.383974 |
| C22 | H42 | 1.082764 |
| C23 | C25 | 1.389781 |
| C23 | C24 | 1.386568 |
| C24 | H43 | 1.082826 |
| C24 | C26 | 1.388094 |
| C25 | H44 | 1.083475 |
| C25 | C27 | 1.387101 |
| C26 | C28 | 1.387484 |
| C26 | H45 | 1.082414 |
| C27 | C28 | 1.388953 |
| C27 | H46 | 1.082607 |
| C28 | H47 | 1.082072 |
Solvation input
| CPCM Dielectric | -0.03239787Eh |
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 | -2050.68645803 | Eh |
| Nuclear Repulsion | 2771.09611784 | Eh |
| Electronic Energy | -4821.78257588 | Eh |
| One Electron Energy | -8317.10092890 | Eh |
| Two Electron Energy | 3495.31835302 | Eh |
| Potential Energy | -4095.15838633 | Eh |
| Kinetic Energy | 2044.47192830 | Eh |
| Virial Ratio | 2.00303967 | |
| Dispersion correction | -0.025286827 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.09628 | -3.18684 | -1.09056 |
| y | -32.59483 | 32.11311 | -0.48172 |
| z | 17.13873 | -15.65481 | 1.48392 |
| μ [Debye] | 4.83837 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68645803 | Eh |
| Final Single Point Energy | -2050.71174486 | |
| CPCM Dielectric | -0.03239787 | Eh |
| Nuclear Repulsion | 2771.09611784 | Eh |
| Dispersion correction | -0.025286827 | Eh |
Report data
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