GENERAL INFO
| Title: | Cypermethrin_zeta_CONF126_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421126 |
| 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 | 1.720533 |
| Cl2 | C14 | 1.719271 |
| O3 | C13 | 1.345941 |
| O3 | C15 | 1.421142 |
| O4 | C13 | 1.204131 |
| O5 | C20 | 1.363354 |
| O5 | C23 | 1.369160 |
| N6 | C17 | 1.148651 |
| C7 | C8 | 1.486931 |
| C7 | C10 | 1.508060 |
| C7 | C11 | 1.509580 |
| C7 | C9 | 1.522070 |
| C8 | C12 | 1.478926 |
| C8 | H29 | 1.087569 |
| C8 | C9 | 1.517348 |
| C9 | H30 | 1.083905 |
| C9 | C13 | 1.467903 |
| C10 | H32 | 1.091613 |
| C10 | H31 | 1.090983 |
| C10 | H33 | 1.087824 |
| C11 | H34 | 1.092167 |
| C11 | H36 | 1.091033 |
| C11 | H35 | 1.091785 |
| C12 | H37 | 1.084704 |
| C12 | C14 | 1.326269 |
| C15 | C16 | 1.512796 |
| C15 | H38 | 1.093118 |
| C15 | C17 | 1.467262 |
| C16 | C19 | 1.391536 |
| C16 | C18 | 1.385808 |
| C18 | H39 | 1.083185 |
| C18 | C20 | 1.389693 |
| C19 | H40 | 1.082753 |
| C19 | C21 | 1.385215 |
| C20 | C22 | 1.386597 |
| C21 | C22 | 1.386789 |
| C21 | H41 | 1.082091 |
| C22 | H42 | 1.082661 |
| C23 | C25 | 1.387815 |
| C23 | C24 | 1.390297 |
| C24 | C26 | 1.387873 |
| C24 | H43 | 1.083016 |
| C25 | H44 | 1.082918 |
| C25 | C27 | 1.387333 |
| C26 | C28 | 1.388525 |
| C26 | H45 | 1.082408 |
| C27 | C28 | 1.388028 |
| C27 | H46 | 1.082394 |
| C28 | H47 | 1.082023 |
Solvation input
| CPCM Dielectric | -0.03136703Eh |
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 | -2050.68227937 | Eh |
| Nuclear Repulsion | 2885.83899936 | Eh |
| Electronic Energy | -4936.52127872 | Eh |
| One Electron Energy | -8548.17033197 | Eh |
| Two Electron Energy | 3611.64905324 | Eh |
| Potential Energy | -4095.16339732 | Eh |
| Kinetic Energy | 2044.48111795 | Eh |
| Virial Ratio | 2.00303312 | |
| Dispersion correction | -0.027068186 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.89646 | 4.59468 | -0.30178 |
| y | 1.68381 | 0.13208 | 1.81590 |
| z | -23.94920 | 25.27623 | 1.32703 |
| μ [Debye] | 5.76802 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68227937 | Eh |
| Final Single Point Energy | -2050.70934755 | |
| CPCM Dielectric | -0.03136703 | Eh |
| Nuclear Repulsion | 2885.83899936 | Eh |
| Dispersion correction | -0.027068186 | Eh |
Report data
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