GENERAL INFO
| Title: | Cypermethrin_theta_CONF43_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457844 |
| 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 | 1.720788 |
| Cl2 | C14 | 1.722790 |
| O3 | C15 | 1.426650 |
| O3 | C13 | 1.344662 |
| O4 | C13 | 1.205711 |
| O5 | C23 | 1.374145 |
| O5 | C20 | 1.369273 |
| N6 | C17 | 1.149896 |
| C7 | C10 | 1.509576 |
| C7 | C8 | 1.500862 |
| C7 | C11 | 1.509013 |
| C7 | C9 | 1.517851 |
| C8 | H29 | 1.084095 |
| C8 | C12 | 1.468229 |
| C8 | C9 | 1.516820 |
| C9 | C13 | 1.470646 |
| C9 | H30 | 1.083899 |
| C10 | H33 | 1.087505 |
| C10 | H32 | 1.090975 |
| C10 | H31 | 1.091485 |
| C11 | H36 | 1.091186 |
| C11 | H34 | 1.090943 |
| C11 | H35 | 1.088948 |
| C12 | C14 | 1.326760 |
| C12 | H37 | 1.083457 |
| C15 | C16 | 1.508040 |
| C15 | H38 | 1.094428 |
| C15 | C17 | 1.462917 |
| C16 | C18 | 1.385567 |
| C16 | C19 | 1.391362 |
| C18 | H39 | 1.083034 |
| C18 | C20 | 1.389010 |
| C19 | H40 | 1.083024 |
| C19 | C21 | 1.384754 |
| C20 | C22 | 1.385503 |
| C21 | H41 | 1.081419 |
| C21 | C22 | 1.388244 |
| C22 | H42 | 1.082388 |
| C23 | C24 | 1.387598 |
| C23 | C25 | 1.390192 |
| C24 | H43 | 1.082538 |
| C24 | C26 | 1.387494 |
| C25 | H44 | 1.083039 |
| C25 | C27 | 1.387812 |
| C26 | H45 | 1.082015 |
| C26 | C28 | 1.388063 |
| C27 | H46 | 1.082127 |
| C27 | C28 | 1.388440 |
| C28 | H47 | 1.081642 |
Solvation input
| CPCM Dielectric | -0.03650106Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67294318 | Eh |
| Nuclear Repulsion | 2757.02571055 | Eh |
| Electronic Energy | -4807.69865373 | Eh |
| One Electron Energy | -8289.24215198 | Eh |
| Two Electron Energy | 3481.54349825 | Eh |
| Potential Energy | -4095.12792289 | Eh |
| Kinetic Energy | 2044.45497971 | Eh |
| Virial Ratio | 2.00304138 | |
| Dispersion correction | -0.024916939 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.04024 | 10.87024 | 0.83000 |
| y | 27.12158 | -26.68253 | 0.43904 |
| z | -16.46445 | 14.68926 | -1.77520 |
| μ [Debye] | 5.10451 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67294318 | Eh |
| Final Single Point Energy | -2050.69786012 | |
| CPCM Dielectric | -0.03650106 | Eh |
| Nuclear Repulsion | 2757.02571055 | Eh |
| Dispersion correction | -0.024916939 | Eh |
Report data
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