GENERAL INFO
| Title: | Cypermethrin_zeta_CONF272_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421061 |
| 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 | 1.721665 |
| Cl2 | C14 | 1.722623 |
| O3 | C13 | 1.344870 |
| O3 | C15 | 1.422786 |
| O4 | C13 | 1.203318 |
| O5 | C23 | 1.369723 |
| O5 | C20 | 1.362033 |
| N6 | C17 | 1.148929 |
| C7 | C10 | 1.508650 |
| C7 | C8 | 1.502397 |
| C7 | C9 | 1.517190 |
| C7 | C11 | 1.509017 |
| C8 | H29 | 1.084016 |
| C8 | C12 | 1.467700 |
| C8 | C9 | 1.513959 |
| C9 | H30 | 1.084376 |
| C9 | C13 | 1.474022 |
| C10 | H31 | 1.091526 |
| C10 | H32 | 1.088292 |
| C10 | H33 | 1.091789 |
| C11 | H35 | 1.089329 |
| C11 | H34 | 1.091367 |
| C11 | H36 | 1.091612 |
| C12 | C14 | 1.327238 |
| C12 | H37 | 1.083463 |
| C15 | C16 | 1.505973 |
| C15 | H38 | 1.093063 |
| C15 | C17 | 1.467691 |
| C16 | C18 | 1.386363 |
| C16 | C19 | 1.390753 |
| C18 | H39 | 1.083493 |
| C18 | C20 | 1.388685 |
| C19 | H40 | 1.083067 |
| C19 | C21 | 1.385602 |
| C20 | C22 | 1.388601 |
| C21 | H41 | 1.082023 |
| C21 | C22 | 1.388524 |
| C22 | H42 | 1.082637 |
| C23 | C24 | 1.389361 |
| C23 | C25 | 1.386960 |
| C24 | H43 | 1.082963 |
| C24 | C26 | 1.387283 |
| C25 | H44 | 1.082855 |
| C25 | C27 | 1.387676 |
| C26 | C28 | 1.388650 |
| C26 | H45 | 1.082400 |
| C27 | H46 | 1.082383 |
| C27 | C28 | 1.387775 |
| C28 | H47 | 1.082035 |
Solvation input
| CPCM Dielectric | -0.03263272Eh |
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 | -2050.68731737 | Eh |
| Nuclear Repulsion | 2610.81110833 | Eh |
| Electronic Energy | -4661.49842571 | Eh |
| One Electron Energy | -7996.79052525 | Eh |
| Two Electron Energy | 3335.29209954 | Eh |
| Potential Energy | -4095.15305604 | Eh |
| Kinetic Energy | 2044.46573867 | Eh |
| Virial Ratio | 2.00304313 | |
| Dispersion correction | -0.021991475 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.44941 | 8.76911 | -2.68031 |
| y | -43.14510 | 40.45996 | -2.68514 |
| z | 13.90201 | -13.81808 | 0.08393 |
| μ [Debye] | 9.64580 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68731737 | Eh |
| Final Single Point Energy | -2050.70930885 | |
| CPCM Dielectric | -0.03263272 | Eh |
| Nuclear Repulsion | 2610.81110833 | Eh |
| Dispersion correction | -0.021991475 | Eh |
Report data
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