GENERAL INFO
| Title: | Cypermethrin_beta_CONF180_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421985 |
| 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 | 1.721325 |
| Cl2 | C14 | 1.723129 |
| O3 | C13 | 1.345144 |
| O3 | C15 | 1.421780 |
| O4 | C13 | 1.203906 |
| O5 | C20 | 1.361564 |
| O5 | C23 | 1.368755 |
| N6 | C17 | 1.148646 |
| C7 | C11 | 1.509692 |
| C7 | C9 | 1.516545 |
| C7 | C8 | 1.499554 |
| C7 | C10 | 1.508992 |
| C8 | C12 | 1.467838 |
| C8 | H29 | 1.083935 |
| C8 | C9 | 1.520440 |
| C9 | C13 | 1.471879 |
| C9 | H30 | 1.083821 |
| C10 | H33 | 1.087036 |
| C10 | H32 | 1.091397 |
| C10 | H31 | 1.091493 |
| C11 | H36 | 1.089197 |
| C11 | H35 | 1.091415 |
| C11 | H34 | 1.091582 |
| C12 | C14 | 1.327111 |
| C12 | H37 | 1.083573 |
| C15 | C17 | 1.468471 |
| C15 | H38 | 1.093413 |
| C15 | C16 | 1.506102 |
| C16 | C18 | 1.391279 |
| C16 | C19 | 1.386986 |
| C18 | H39 | 1.084036 |
| C18 | C20 | 1.387460 |
| C19 | C21 | 1.387983 |
| C19 | H40 | 1.082421 |
| C20 | C22 | 1.390627 |
| C21 | H41 | 1.081747 |
| C21 | C22 | 1.383072 |
| C22 | H42 | 1.082763 |
| C23 | C24 | 1.389181 |
| C23 | C25 | 1.387237 |
| C24 | H43 | 1.082783 |
| C24 | C26 | 1.387699 |
| C25 | H44 | 1.082648 |
| C25 | C27 | 1.387370 |
| C26 | C28 | 1.388392 |
| C26 | H45 | 1.082202 |
| C27 | H46 | 1.082230 |
| C27 | C28 | 1.387693 |
| C28 | H47 | 1.082020 |
Solvation input
| CPCM Dielectric | -0.03188506Eh |
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 | -2050.68753160 | Eh |
| Nuclear Repulsion | 2666.02457754 | Eh |
| Electronic Energy | -4716.71210913 | Eh |
| One Electron Energy | -8107.49587146 | Eh |
| Two Electron Energy | 3390.78376232 | Eh |
| Potential Energy | -4095.15953358 | Eh |
| Kinetic Energy | 2044.47200198 | Eh |
| Virial Ratio | 2.00304016 | |
| Dispersion correction | -0.022371823 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.74623 | -4.38641 | -0.64017 |
| y | 29.30675 | -28.25193 | 1.05481 |
| z | -20.31412 | 21.41741 | 1.10329 |
| μ [Debye] | 4.20719 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6875316 | Eh |
| Final Single Point Energy | -2050.70990342 | |
| CPCM Dielectric | -0.03188506 | Eh |
| Nuclear Repulsion | 2666.02457754 | Eh |
| Dispersion correction | -0.022371823 | Eh |
Report data
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