GENERAL INFO
| Title: | Cypermethrin_beta_CONF59_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457470 |
| 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 | 1.720372 |
| Cl2 | C14 | 1.721446 |
| O3 | C13 | 1.345176 |
| O3 | C15 | 1.431024 |
| O4 | C13 | 1.206751 |
| O5 | C20 | 1.371402 |
| O5 | C23 | 1.376246 |
| N6 | C17 | 1.149765 |
| C7 | C8 | 1.489916 |
| C7 | C10 | 1.507466 |
| C7 | C11 | 1.509375 |
| C7 | C9 | 1.524553 |
| C8 | H29 | 1.088082 |
| C8 | C12 | 1.477898 |
| C8 | C9 | 1.511075 |
| C9 | H30 | 1.083190 |
| C9 | C13 | 1.470259 |
| C10 | H31 | 1.087149 |
| C10 | H32 | 1.091089 |
| C10 | H33 | 1.090938 |
| C11 | H34 | 1.091131 |
| C11 | H35 | 1.090872 |
| C11 | H36 | 1.090069 |
| C12 | C14 | 1.324826 |
| C12 | H37 | 1.084877 |
| C15 | C16 | 1.508421 |
| C15 | H38 | 1.093565 |
| C15 | C17 | 1.462105 |
| C16 | C18 | 1.388498 |
| C16 | C19 | 1.390761 |
| C18 | C20 | 1.386981 |
| C18 | H39 | 1.082247 |
| C19 | H40 | 1.082929 |
| C19 | C21 | 1.386318 |
| C20 | C22 | 1.386275 |
| C21 | C22 | 1.387718 |
| C21 | H41 | 1.081765 |
| C22 | H42 | 1.082312 |
| C23 | C25 | 1.386777 |
| C23 | C24 | 1.389928 |
| C24 | H43 | 1.081472 |
| C24 | C26 | 1.386978 |
| C25 | H44 | 1.082686 |
| C25 | C27 | 1.388548 |
| C26 | C28 | 1.388915 |
| C26 | H45 | 1.083108 |
| C27 | H46 | 1.082132 |
| C27 | C28 | 1.388435 |
| C28 | H47 | 1.081719 |
Solvation input
| CPCM Dielectric | -0.03310841Eh |
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 | -2050.66870063 | Eh |
| Nuclear Repulsion | 2924.43086043 | Eh |
| Electronic Energy | -4975.09956106 | Eh |
| One Electron Energy | -8624.38059419 | Eh |
| Two Electron Energy | 3649.28103313 | Eh |
| Potential Energy | -4095.12255913 | Eh |
| Kinetic Energy | 2044.45385850 | Eh |
| Virial Ratio | 2.00303985 | |
| Dispersion correction | -0.028337827 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.56313 | -1.35296 | -1.91609 |
| y | -10.36624 | 10.11014 | -0.25610 |
| z | 19.48505 | -19.09699 | 0.38806 |
| μ [Debye] | 5.01165 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66870063 | Eh |
| Final Single Point Energy | -2050.69703846 | |
| CPCM Dielectric | -0.03310841 | Eh |
| Nuclear Repulsion | 2924.43086043 | Eh |
| Dispersion correction | -0.028337827 | Eh |
Report data
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