GENERAL INFO
| Title: | Cypermethrin_zeta_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421136 |
| 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 | 1.720560 |
| Cl2 | C14 | 1.722976 |
| O3 | C13 | 1.341661 |
| O3 | C15 | 1.416862 |
| O4 | C13 | 1.203807 |
| O5 | C20 | 1.361861 |
| O5 | C23 | 1.368882 |
| N6 | C17 | 1.148276 |
| C7 | C8 | 1.499908 |
| C7 | C11 | 1.508901 |
| C7 | C9 | 1.515871 |
| C7 | C10 | 1.508721 |
| C8 | H29 | 1.082890 |
| C8 | C12 | 1.467539 |
| C8 | C9 | 1.518595 |
| C9 | H30 | 1.084396 |
| C9 | C13 | 1.474012 |
| C10 | H32 | 1.091442 |
| C10 | H31 | 1.087982 |
| C10 | H33 | 1.091433 |
| C11 | H35 | 1.091510 |
| C11 | H34 | 1.089384 |
| C11 | H36 | 1.091231 |
| C12 | H37 | 1.083333 |
| C12 | C14 | 1.327723 |
| C15 | C17 | 1.465490 |
| C15 | H38 | 1.095332 |
| C15 | C16 | 1.513790 |
| C16 | C18 | 1.390439 |
| C16 | C19 | 1.386458 |
| C18 | C20 | 1.387859 |
| C18 | H39 | 1.083367 |
| C19 | H40 | 1.082558 |
| C19 | C21 | 1.387625 |
| C20 | C22 | 1.389769 |
| C21 | C22 | 1.384507 |
| C21 | H41 | 1.081843 |
| C22 | H42 | 1.082610 |
| C23 | C25 | 1.388214 |
| C23 | C24 | 1.389171 |
| C24 | C26 | 1.388325 |
| C24 | H43 | 1.082669 |
| C25 | H44 | 1.082713 |
| C25 | C27 | 1.386415 |
| C26 | H45 | 1.082345 |
| C26 | C28 | 1.387538 |
| C27 | H46 | 1.082281 |
| C27 | C28 | 1.387441 |
| C28 | H47 | 1.081986 |
Solvation input
| CPCM Dielectric | -0.03182740Eh |
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 | -2050.68251772 | Eh |
| Nuclear Repulsion | 2934.66408600 | Eh |
| Electronic Energy | -4985.34660372 | Eh |
| One Electron Energy | -8644.99338184 | Eh |
| Two Electron Energy | 3659.64677813 | Eh |
| Potential Energy | -4095.16116910 | Eh |
| Kinetic Energy | 2044.47865138 | Eh |
| Virial Ratio | 2.00303445 | |
| Dispersion correction | -0.028239201 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.93837 | -12.18716 | -0.24878 |
| y | 11.91520 | -10.91469 | 1.00051 |
| z | 2.20846 | -1.24303 | 0.96544 |
| μ [Debye] | 3.59014 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68251772 | Eh |
| Final Single Point Energy | -2050.71075692 | |
| CPCM Dielectric | -0.0318274 | Eh |
| Nuclear Repulsion | 2934.664086 | Eh |
| Dispersion correction | -0.028239201 | Eh |
Report data
This HTML file
