GENERAL INFO
| Title: | Cypermethrin_theta_CONF226_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421473 |
| 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 | 1.719248 |
| Cl2 | C14 | 1.720688 |
| O3 | C13 | 1.341460 |
| O3 | C15 | 1.409799 |
| O4 | C13 | 1.203143 |
| O5 | C23 | 1.373430 |
| O5 | C20 | 1.362922 |
| N6 | C17 | 1.148696 |
| C7 | C11 | 1.508053 |
| C7 | C8 | 1.494111 |
| C7 | C10 | 1.509051 |
| C7 | C9 | 1.522615 |
| C8 | H29 | 1.087095 |
| C8 | C12 | 1.478800 |
| C8 | C9 | 1.505194 |
| C9 | C13 | 1.474237 |
| C9 | H30 | 1.084560 |
| C10 | H33 | 1.089033 |
| C10 | H31 | 1.091598 |
| C10 | H32 | 1.091611 |
| C11 | H35 | 1.091422 |
| C11 | H34 | 1.091807 |
| C11 | H36 | 1.090651 |
| C12 | C14 | 1.325062 |
| C12 | H37 | 1.084286 |
| C15 | C16 | 1.514403 |
| C15 | H38 | 1.094735 |
| C15 | C17 | 1.469489 |
| C16 | C19 | 1.389180 |
| C16 | C18 | 1.387362 |
| C18 | H39 | 1.081599 |
| C18 | C20 | 1.389832 |
| C19 | C21 | 1.386193 |
| C19 | H40 | 1.083155 |
| C20 | C22 | 1.387745 |
| C21 | C22 | 1.386112 |
| C21 | H41 | 1.081985 |
| C22 | H42 | 1.082642 |
| C23 | C25 | 1.386176 |
| C23 | C24 | 1.389252 |
| C24 | C26 | 1.386981 |
| C24 | H43 | 1.083318 |
| C25 | C27 | 1.388775 |
| C25 | H44 | 1.082857 |
| C26 | H45 | 1.081928 |
| C26 | C28 | 1.389064 |
| C27 | H46 | 1.082415 |
| C27 | C28 | 1.387754 |
| C28 | H47 | 1.082078 |
Solvation input
| CPCM Dielectric | -0.03067443Eh |
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 | -2050.68087909 | Eh |
| Nuclear Repulsion | 2951.51942286 | Eh |
| Electronic Energy | -5002.20030195 | Eh |
| One Electron Energy | -8677.97168352 | Eh |
| Two Electron Energy | 3675.77138157 | Eh |
| Potential Energy | -4095.16069181 | Eh |
| Kinetic Energy | 2044.47981272 | Eh |
| Virial Ratio | 2.00303308 | |
| Dispersion correction | -0.029827412 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.90364 | 6.49270 | 1.58907 |
| y | -6.08571 | 6.69426 | 0.60855 |
| z | -17.91210 | 17.91617 | 0.00408 |
| μ [Debye] | 4.32515 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68087909 | Eh |
| Final Single Point Energy | -2050.7107065 | |
| CPCM Dielectric | -0.03067443 | Eh |
| Nuclear Repulsion | 2951.51942286 | Eh |
| Dispersion correction | -0.029827412 | Eh |
Report data
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