GENERAL INFO
| Title: | Cypermethrin_beta_CONF197_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421975 |
| 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 | 1.720496 |
| Cl2 | C14 | 1.719688 |
| O3 | C15 | 1.421582 |
| O3 | C13 | 1.344530 |
| O4 | C13 | 1.204180 |
| O5 | C20 | 1.362007 |
| O5 | C23 | 1.370416 |
| N6 | C17 | 1.148326 |
| C7 | C9 | 1.521829 |
| C7 | C10 | 1.507814 |
| C7 | C11 | 1.509144 |
| C7 | C8 | 1.487579 |
| C8 | C9 | 1.515449 |
| C8 | H29 | 1.087441 |
| C8 | C12 | 1.478868 |
| C9 | C13 | 1.469632 |
| C9 | H30 | 1.083847 |
| C10 | H33 | 1.091732 |
| C10 | H32 | 1.091414 |
| C10 | H31 | 1.087875 |
| C11 | H35 | 1.091889 |
| C11 | H34 | 1.090588 |
| C11 | H36 | 1.091200 |
| C12 | H37 | 1.083988 |
| C12 | C14 | 1.325681 |
| C15 | H38 | 1.094752 |
| C15 | C17 | 1.464326 |
| C15 | C16 | 1.511480 |
| C16 | C19 | 1.390336 |
| C16 | C18 | 1.386524 |
| C18 | H39 | 1.083253 |
| C18 | C20 | 1.390516 |
| C19 | H40 | 1.082949 |
| C19 | C21 | 1.385563 |
| C20 | C22 | 1.387842 |
| C21 | H41 | 1.081899 |
| C21 | C22 | 1.386433 |
| C22 | H42 | 1.082741 |
| C23 | C24 | 1.389536 |
| C23 | C25 | 1.386770 |
| C24 | C26 | 1.387037 |
| C24 | H43 | 1.083152 |
| C25 | H44 | 1.082848 |
| C25 | C27 | 1.387978 |
| C26 | H45 | 1.082378 |
| C26 | C28 | 1.388943 |
| C27 | C28 | 1.387660 |
| C27 | H46 | 1.082372 |
| C28 | H47 | 1.082023 |
Solvation input
| CPCM Dielectric | -0.03008543Eh |
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 | -2050.68438862 | Eh |
| Nuclear Repulsion | 2800.36549026 | Eh |
| Electronic Energy | -4851.04987887 | Eh |
| One Electron Energy | -8376.66717112 | Eh |
| Two Electron Energy | 3525.61729225 | Eh |
| Potential Energy | -4095.16963473 | Eh |
| Kinetic Energy | 2044.48524612 | Eh |
| Virial Ratio | 2.00303213 | |
| Dispersion correction | -0.025483364 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.17910 | -6.51733 | -1.33823 |
| y | -2.06044 | 1.30425 | -0.75620 |
| z | 26.51519 | -25.86793 | 0.64725 |
| μ [Debye] | 4.23927 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68438862 | Eh |
| Final Single Point Energy | -2050.70987198 | |
| CPCM Dielectric | -0.03008543 | Eh |
| Nuclear Repulsion | 2800.36549026 | Eh |
| Dispersion correction | -0.025483364 | Eh |
Report data
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