GENERAL INFO
| Title: | Cypermethrin_theta_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457743 |
| 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 | 1.721387 |
| Cl2 | C14 | 1.721857 |
| O3 | C15 | 1.422671 |
| O3 | C13 | 1.341697 |
| O4 | C13 | 1.204340 |
| O5 | C20 | 1.368094 |
| O5 | C23 | 1.366095 |
| N6 | C17 | 1.148271 |
| C7 | C11 | 1.511165 |
| C7 | C8 | 1.499886 |
| C7 | C9 | 1.513007 |
| C7 | C10 | 1.509730 |
| C8 | H29 | 1.083245 |
| C8 | C12 | 1.466763 |
| C8 | C9 | 1.525293 |
| C9 | C13 | 1.472481 |
| C9 | H30 | 1.084247 |
| C10 | H33 | 1.091796 |
| C10 | H32 | 1.087059 |
| C10 | H31 | 1.091530 |
| C11 | H35 | 1.089480 |
| C11 | H34 | 1.091396 |
| C11 | H36 | 1.091473 |
| C12 | H37 | 1.083420 |
| C12 | C14 | 1.327616 |
| C15 | C16 | 1.510842 |
| C15 | C17 | 1.464197 |
| C15 | H38 | 1.094471 |
| C16 | C18 | 1.391470 |
| C16 | C19 | 1.385634 |
| C18 | C20 | 1.382363 |
| C18 | H39 | 1.084053 |
| C19 | C21 | 1.389202 |
| C19 | H40 | 1.082540 |
| C20 | C22 | 1.389830 |
| C21 | C22 | 1.384753 |
| C21 | H41 | 1.081797 |
| C22 | H42 | 1.082993 |
| C23 | C24 | 1.389788 |
| C23 | C25 | 1.389891 |
| C24 | H43 | 1.082533 |
| C24 | C26 | 1.388881 |
| C25 | H44 | 1.083247 |
| C25 | C27 | 1.385836 |
| C26 | H45 | 1.082446 |
| C26 | C28 | 1.387193 |
| C27 | H46 | 1.082603 |
| C27 | C28 | 1.389211 |
| C28 | H47 | 1.082073 |
Solvation input
| CPCM Dielectric | -0.03248356Eh |
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 | -2050.68239066 | Eh |
| Nuclear Repulsion | 2957.02214350 | Eh |
| Electronic Energy | -5007.70453416 | Eh |
| One Electron Energy | -8689.58033725 | Eh |
| Two Electron Energy | 3681.87580309 | Eh |
| Potential Energy | -4095.15372027 | Eh |
| Kinetic Energy | 2044.47132961 | Eh |
| Virial Ratio | 2.00303798 | |
| Dispersion correction | -0.029616601 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.43512 | 8.13700 | 0.70188 |
| y | -10.89236 | 10.25393 | -0.63843 |
| z | 8.50629 | -6.81499 | 1.69130 |
| μ [Debye] | 4.92921 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68239066 | Eh |
| Final Single Point Energy | -2050.71200726 | |
| CPCM Dielectric | -0.03248356 | Eh |
| Nuclear Repulsion | 2957.0221435 | Eh |
| Dispersion correction | -0.029616601 | Eh |
Report data
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