GENERAL INFO
| Title: | Cypermethrin_beta_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421870 |
| 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 | 1.720789 |
| Cl2 | C14 | 1.719935 |
| O3 | C13 | 1.344967 |
| O3 | C15 | 1.427156 |
| O4 | C13 | 1.204596 |
| O5 | C23 | 1.369694 |
| O5 | C20 | 1.366380 |
| N6 | C17 | 1.148317 |
| C7 | C8 | 1.487139 |
| C7 | C10 | 1.508161 |
| C7 | C11 | 1.509464 |
| C7 | C9 | 1.520202 |
| C8 | H29 | 1.087887 |
| C8 | C12 | 1.478900 |
| C8 | C9 | 1.518671 |
| C9 | H30 | 1.083861 |
| C9 | C13 | 1.469681 |
| C10 | H31 | 1.091676 |
| C10 | H32 | 1.087303 |
| C10 | H33 | 1.091421 |
| C11 | H35 | 1.091256 |
| C11 | H36 | 1.090633 |
| C11 | H34 | 1.091746 |
| C12 | C14 | 1.325829 |
| C12 | H37 | 1.084163 |
| C15 | H38 | 1.094174 |
| C15 | C16 | 1.509853 |
| C15 | C17 | 1.463657 |
| C16 | C18 | 1.386054 |
| C16 | C19 | 1.391784 |
| C18 | C20 | 1.388999 |
| C18 | H39 | 1.082979 |
| C19 | H40 | 1.083238 |
| C19 | C21 | 1.385163 |
| C20 | C22 | 1.385175 |
| C21 | C22 | 1.388513 |
| C21 | H41 | 1.081893 |
| C22 | H42 | 1.082761 |
| C23 | C25 | 1.387907 |
| C23 | C24 | 1.390474 |
| C24 | H43 | 1.083005 |
| C24 | C26 | 1.387753 |
| C25 | H44 | 1.082902 |
| C25 | C27 | 1.387199 |
| C26 | C28 | 1.388053 |
| C26 | H45 | 1.082577 |
| C27 | H46 | 1.082399 |
| C27 | C28 | 1.388140 |
| C28 | H47 | 1.082054 |
Solvation input
| CPCM Dielectric | -0.02957132Eh |
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 | -2050.68280429 | Eh |
| Nuclear Repulsion | 2925.25789662 | Eh |
| Electronic Energy | -4975.94070091 | Eh |
| One Electron Energy | -8626.18384952 | Eh |
| Two Electron Energy | 3650.24314861 | Eh |
| Potential Energy | -4095.16382815 | Eh |
| Kinetic Energy | 2044.48102386 | Eh |
| Virial Ratio | 2.00303343 | |
| Dispersion correction | -0.028265998 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.01624 | 4.78284 | -2.23340 |
| y | -7.14051 | 6.73435 | -0.40616 |
| z | 24.39855 | -23.95831 | 0.44024 |
| μ [Debye] | 5.87747 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68280429 | Eh |
| Final Single Point Energy | -2050.71107029 | |
| CPCM Dielectric | -0.02957132 | Eh |
| Nuclear Repulsion | 2925.25789662 | Eh |
| Dispersion correction | -0.028265998 | Eh |
Report data
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