GENERAL INFO
| Title: | Cypermethrin_beta_CONF195_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421976 |
| 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 | 1.721469 |
| Cl2 | C14 | 1.722982 |
| O3 | C13 | 1.344158 |
| O3 | C15 | 1.424950 |
| O4 | C13 | 1.202723 |
| O5 | C23 | 1.370974 |
| O5 | C20 | 1.361954 |
| N6 | C17 | 1.148502 |
| C7 | C10 | 1.508011 |
| C7 | C8 | 1.503039 |
| C7 | C11 | 1.508848 |
| C7 | C9 | 1.516283 |
| C8 | H29 | 1.084159 |
| C8 | C12 | 1.468406 |
| C8 | C9 | 1.512759 |
| C9 | H30 | 1.084487 |
| C9 | C13 | 1.474991 |
| C10 | H33 | 1.088356 |
| C10 | H31 | 1.091655 |
| C10 | H32 | 1.091510 |
| C11 | H35 | 1.091402 |
| C11 | H34 | 1.091614 |
| C11 | H36 | 1.089515 |
| C12 | C14 | 1.327029 |
| C12 | H37 | 1.083580 |
| C15 | H38 | 1.093491 |
| C15 | C17 | 1.464676 |
| C15 | C16 | 1.507415 |
| C16 | C19 | 1.387168 |
| C16 | C18 | 1.390797 |
| C18 | C20 | 1.386740 |
| C18 | H39 | 1.084138 |
| C19 | C21 | 1.388555 |
| C19 | H40 | 1.082461 |
| C20 | C22 | 1.390614 |
| C21 | C22 | 1.383935 |
| C21 | H41 | 1.081944 |
| C22 | H42 | 1.082743 |
| C23 | C24 | 1.389684 |
| C23 | C25 | 1.386607 |
| C24 | H43 | 1.083074 |
| C24 | C26 | 1.387036 |
| C25 | H44 | 1.082840 |
| C25 | C27 | 1.388036 |
| C26 | C28 | 1.388836 |
| C26 | H45 | 1.082399 |
| C27 | H46 | 1.082355 |
| C27 | C28 | 1.387694 |
| C28 | H47 | 1.082019 |
Solvation input
| CPCM Dielectric | -0.03070888Eh |
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 | -2050.68656430 | Eh |
| Nuclear Repulsion | 2720.53686819 | Eh |
| Electronic Energy | -4771.22343249 | Eh |
| One Electron Energy | -8216.13951522 | Eh |
| Two Electron Energy | 3444.91608273 | Eh |
| Potential Energy | -4095.15472445 | Eh |
| Kinetic Energy | 2044.46816015 | Eh |
| Virial Ratio | 2.00304158 | |
| Dispersion correction | -0.022962832 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.87681 | -11.90249 | -1.02568 |
| y | 7.84083 | -7.51180 | 0.32903 |
| z | -22.25793 | 22.33100 | 0.07307 |
| μ [Debye] | 2.74423 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6865643 | Eh |
| Final Single Point Energy | -2050.70952713 | |
| CPCM Dielectric | -0.03070888 | Eh |
| Nuclear Repulsion | 2720.53686819 | Eh |
| Dispersion correction | -0.022962832 | Eh |
Report data
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