GENERAL INFO
| Title: | Cypermethrin_zeta_CONF70_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420986 |
| 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 | 1.721719 |
| Cl2 | C14 | 1.722444 |
| O3 | C13 | 1.343867 |
| O3 | C15 | 1.418303 |
| O4 | C13 | 1.202718 |
| O5 | C23 | 1.372039 |
| O5 | C20 | 1.362462 |
| N6 | C17 | 1.148399 |
| C7 | C11 | 1.508729 |
| C7 | C8 | 1.505744 |
| C7 | C9 | 1.515647 |
| C7 | C10 | 1.509030 |
| C8 | H29 | 1.083448 |
| C8 | C12 | 1.469481 |
| C8 | C9 | 1.510913 |
| C9 | H30 | 1.084865 |
| C9 | C13 | 1.475665 |
| C10 | H31 | 1.091857 |
| C10 | H33 | 1.088564 |
| C10 | H32 | 1.091459 |
| C11 | H35 | 1.091431 |
| C11 | H36 | 1.089534 |
| C11 | H34 | 1.091704 |
| C12 | C14 | 1.326230 |
| C12 | H37 | 1.083609 |
| C15 | H38 | 1.095190 |
| C15 | C17 | 1.465391 |
| C15 | C16 | 1.513562 |
| C16 | C18 | 1.390646 |
| C16 | C19 | 1.387563 |
| C18 | H39 | 1.083125 |
| C18 | C20 | 1.387544 |
| C19 | H40 | 1.082492 |
| C19 | C21 | 1.388632 |
| C20 | C22 | 1.389348 |
| C21 | H41 | 1.081954 |
| C21 | C22 | 1.383342 |
| C22 | H42 | 1.082623 |
| C23 | C24 | 1.386162 |
| C23 | C25 | 1.389526 |
| C24 | H43 | 1.082812 |
| C24 | C26 | 1.388697 |
| C25 | C27 | 1.386725 |
| C25 | H44 | 1.083145 |
| C26 | H45 | 1.082343 |
| C26 | C28 | 1.387455 |
| C27 | C28 | 1.388790 |
| C27 | H46 | 1.081546 |
| C28 | H47 | 1.082064 |
Solvation input
| CPCM Dielectric | -0.02958031Eh |
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 | -2050.68343877 | Eh |
| Nuclear Repulsion | 2892.01858026 | Eh |
| Electronic Energy | -4942.70201903 | Eh |
| One Electron Energy | -8558.77888625 | Eh |
| Two Electron Energy | 3616.07686722 | Eh |
| Potential Energy | -4095.14244415 | Eh |
| Kinetic Energy | 2044.45900538 | Eh |
| Virial Ratio | 2.00304454 | |
| Dispersion correction | -0.027636643 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.89043 | -11.98949 | -1.09906 |
| y | 8.58984 | -8.76343 | -0.17359 |
| z | 8.75489 | -8.19986 | 0.55503 |
| μ [Debye] | 3.16055 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68343877 | Eh |
| Final Single Point Energy | -2050.71107541 | |
| CPCM Dielectric | -0.02958031 | Eh |
| Nuclear Repulsion | 2892.01858026 | Eh |
| Dispersion correction | -0.027636643 | Eh |
Report data
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