GENERAL INFO
| Title: | Cypermethrin_beta_CONF307_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457265 |
| 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 | 1.721525 |
| Cl2 | C14 | 1.722856 |
| O3 | C13 | 1.342007 |
| O3 | C15 | 1.421700 |
| O4 | C13 | 1.203118 |
| O5 | C23 | 1.372470 |
| O5 | C20 | 1.360176 |
| N6 | C17 | 1.148628 |
| C7 | C8 | 1.504602 |
| C7 | C10 | 1.507691 |
| C7 | C11 | 1.508305 |
| C7 | C9 | 1.516871 |
| C8 | C12 | 1.469567 |
| C8 | H29 | 1.084477 |
| C8 | C9 | 1.508471 |
| C9 | H30 | 1.084944 |
| C9 | C13 | 1.474950 |
| C10 | H31 | 1.088590 |
| C10 | H32 | 1.091842 |
| C10 | H33 | 1.091489 |
| C11 | H34 | 1.089475 |
| C11 | H36 | 1.091438 |
| C11 | H35 | 1.091702 |
| C12 | C14 | 1.326578 |
| C12 | H37 | 1.083861 |
| C15 | C16 | 1.510165 |
| C15 | H38 | 1.094690 |
| C15 | C17 | 1.464830 |
| C16 | C18 | 1.384716 |
| C16 | C19 | 1.391082 |
| C18 | H39 | 1.083617 |
| C18 | C20 | 1.391055 |
| C19 | C21 | 1.384207 |
| C19 | H40 | 1.082946 |
| C20 | C22 | 1.388576 |
| C21 | C22 | 1.388502 |
| C21 | H41 | 1.081982 |
| C22 | H42 | 1.082219 |
| C23 | C24 | 1.388904 |
| C23 | C25 | 1.385634 |
| C24 | C26 | 1.386767 |
| C24 | H43 | 1.083209 |
| C25 | H44 | 1.082861 |
| C25 | C27 | 1.388680 |
| C26 | H45 | 1.082363 |
| C26 | C28 | 1.389393 |
| C27 | H46 | 1.082320 |
| C27 | C28 | 1.387413 |
| C28 | H47 | 1.082061 |
Solvation input
| CPCM Dielectric | -0.03147549Eh |
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 | -2050.68655149 | Eh |
| Nuclear Repulsion | 2656.05317031 | Eh |
| Electronic Energy | -4706.73972179 | Eh |
| One Electron Energy | -8087.55882702 | Eh |
| Two Electron Energy | 3380.81910523 | Eh |
| Potential Energy | -4095.16110903 | Eh |
| Kinetic Energy | 2044.47455754 | Eh |
| Virial Ratio | 2.00303843 | |
| Dispersion correction | -0.022750628 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.41578 | -22.08476 | -0.66898 |
| y | 6.40114 | -5.98511 | 0.41603 |
| z | 5.69613 | -6.30223 | -0.60610 |
| μ [Debye] | 2.52646 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68655149 | Eh |
| Final Single Point Energy | -2050.70930211 | |
| CPCM Dielectric | -0.03147549 | Eh |
| Nuclear Repulsion | 2656.05317031 | Eh |
| Dispersion correction | -0.022750628 | Eh |
Report data
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