GENERAL INFO
| Title: | Cypermethrin_theta_CONF348_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421438 |
| 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 | 1.721515 |
| Cl2 | C14 | 1.723017 |
| O3 | C15 | 1.413347 |
| O3 | C13 | 1.343749 |
| O4 | C13 | 1.203852 |
| O5 | C23 | 1.371519 |
| O5 | C20 | 1.361652 |
| N6 | C17 | 1.148457 |
| C7 | C11 | 1.510669 |
| C7 | C8 | 1.500681 |
| C7 | C10 | 1.509226 |
| C7 | C9 | 1.516921 |
| C8 | H29 | 1.083454 |
| C8 | C12 | 1.468045 |
| C8 | C9 | 1.521575 |
| C9 | C13 | 1.472817 |
| C9 | H30 | 1.084209 |
| C10 | H32 | 1.091728 |
| C10 | H31 | 1.091625 |
| C10 | H33 | 1.087184 |
| C11 | H35 | 1.091560 |
| C11 | H34 | 1.089439 |
| C11 | H36 | 1.091541 |
| C12 | H37 | 1.083598 |
| C12 | C14 | 1.327162 |
| C15 | C16 | 1.518357 |
| C15 | H38 | 1.094167 |
| C15 | C17 | 1.469376 |
| C16 | C19 | 1.388650 |
| C16 | C18 | 1.388764 |
| C18 | H39 | 1.081400 |
| C18 | C20 | 1.389073 |
| C19 | C21 | 1.387712 |
| C19 | H40 | 1.082733 |
| C20 | C22 | 1.388979 |
| C21 | H41 | 1.081983 |
| C21 | C22 | 1.383776 |
| C22 | H42 | 1.082752 |
| C23 | C24 | 1.389306 |
| C23 | C25 | 1.386445 |
| C24 | H43 | 1.083142 |
| C24 | C26 | 1.386845 |
| C25 | H44 | 1.082858 |
| C25 | C27 | 1.388599 |
| C26 | H45 | 1.082390 |
| C26 | C28 | 1.389345 |
| C27 | C28 | 1.387508 |
| C27 | H46 | 1.082409 |
| C28 | H47 | 1.082044 |
Solvation input
| CPCM Dielectric | -0.03542588Eh |
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 | -2050.68189114 | Eh |
| Nuclear Repulsion | 2826.99698193 | Eh |
| Electronic Energy | -4877.67887307 | Eh |
| One Electron Energy | -8428.88779878 | Eh |
| Two Electron Energy | 3551.20892571 | Eh |
| Potential Energy | -4095.13699722 | Eh |
| Kinetic Energy | 2044.45510608 | Eh |
| Virial Ratio | 2.00304569 | |
| Dispersion correction | -0.027434087 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.02749 | -0.18976 | 1.83773 |
| y | 36.76988 | -35.18217 | 1.58770 |
| z | 7.53807 | -5.48742 | 2.05066 |
| μ [Debye] | 8.07926 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68189114 | Eh |
| Final Single Point Energy | -2050.70932523 | |
| CPCM Dielectric | -0.03542588 | Eh |
| Nuclear Repulsion | 2826.99698193 | Eh |
| Dispersion correction | -0.027434087 | Eh |
Report data
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