GENERAL INFO
| Title: | Cypermethrin_beta_CONF70_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457320 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720413 |
| Cl2 | C14 | 1.718970 |
| O3 | C13 | 1.345622 |
| O3 | C15 | 1.424153 |
| O4 | C13 | 1.204578 |
| O5 | C20 | 1.362545 |
| O5 | C23 | 1.370662 |
| N6 | C17 | 1.148247 |
| C7 | C10 | 1.508273 |
| C7 | C9 | 1.520660 |
| C7 | C11 | 1.509301 |
| C7 | C8 | 1.486587 |
| C8 | C12 | 1.478836 |
| C8 | H29 | 1.087427 |
| C8 | C9 | 1.519675 |
| C9 | H30 | 1.083767 |
| C9 | C13 | 1.469964 |
| C10 | H31 | 1.091671 |
| C10 | H33 | 1.091364 |
| C10 | H32 | 1.087564 |
| C11 | H34 | 1.091711 |
| C11 | H36 | 1.090537 |
| C11 | H35 | 1.091201 |
| C12 | C14 | 1.325848 |
| C12 | H37 | 1.083985 |
| C15 | H38 | 1.094617 |
| C15 | C17 | 1.463869 |
| C15 | C16 | 1.510228 |
| C16 | C19 | 1.390355 |
| C16 | C18 | 1.385741 |
| C18 | C20 | 1.389121 |
| C18 | H39 | 1.082867 |
| C19 | C21 | 1.385988 |
| C19 | H40 | 1.083106 |
| C20 | C22 | 1.387558 |
| C21 | C22 | 1.387016 |
| C21 | H41 | 1.081970 |
| C22 | H42 | 1.082787 |
| C23 | C24 | 1.390057 |
| C23 | C25 | 1.386736 |
| C24 | H43 | 1.083151 |
| C24 | C26 | 1.387036 |
| C25 | H44 | 1.082819 |
| C25 | C27 | 1.387926 |
| C26 | C28 | 1.388770 |
| C26 | H45 | 1.082299 |
| C27 | H46 | 1.082368 |
| C27 | C28 | 1.387677 |
| C28 | H47 | 1.082024 |
Solvation input
| CPCM Dielectric | -0.02958134Eh |
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 | -2050.68343652 | Eh |
| Nuclear Repulsion | 2873.32935464 | Eh |
| Electronic Energy | -4924.01279116 | Eh |
| One Electron Energy | -8522.43539694 | Eh |
| Two Electron Energy | 3598.42260578 | Eh |
| Potential Energy | -4095.17109329 | Eh |
| Kinetic Energy | 2044.48765678 | Eh |
| Virial Ratio | 2.00303048 | |
| Dispersion correction | -0.026870920 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.53633 | 2.39895 | -2.13737 |
| y | -3.01885 | 2.48861 | -0.53023 |
| z | 27.73608 | -26.98311 | 0.75297 |
| μ [Debye] | 5.91561 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68343652 | Eh |
| Final Single Point Energy | -2050.71030744 | |
| CPCM Dielectric | -0.02958134 | Eh |
| Nuclear Repulsion | 2873.32935464 | Eh |
| Dispersion correction | -0.026870920 | Eh |
Report data
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