GENERAL INFO
| Title: | Cypermethrin_beta_CONF14_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457359 |
| 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 | 1.719960 |
| Cl2 | C14 | 1.723818 |
| O3 | C15 | 1.425598 |
| O3 | C13 | 1.347787 |
| O4 | C13 | 1.204867 |
| O5 | C23 | 1.375918 |
| O5 | C20 | 1.368432 |
| N6 | C17 | 1.149575 |
| C7 | C10 | 1.508566 |
| C7 | C8 | 1.498840 |
| C7 | C11 | 1.509646 |
| C7 | C9 | 1.515962 |
| C8 | H29 | 1.083887 |
| C8 | C9 | 1.521512 |
| C8 | C12 | 1.466773 |
| C9 | H30 | 1.083685 |
| C9 | C13 | 1.470858 |
| C10 | H33 | 1.087023 |
| C10 | H31 | 1.091154 |
| C10 | H32 | 1.091063 |
| C11 | H36 | 1.090972 |
| C11 | H34 | 1.088891 |
| C11 | H35 | 1.091149 |
| C12 | C14 | 1.326920 |
| C12 | H37 | 1.083389 |
| C15 | C16 | 1.510516 |
| C15 | H38 | 1.094076 |
| C15 | C17 | 1.462559 |
| C16 | C18 | 1.390863 |
| C16 | C19 | 1.386859 |
| C18 | C20 | 1.385297 |
| C18 | H39 | 1.083917 |
| C19 | H40 | 1.082121 |
| C19 | C21 | 1.389284 |
| C20 | C22 | 1.389084 |
| C21 | H41 | 1.081528 |
| C21 | C22 | 1.383907 |
| C22 | H42 | 1.082340 |
| C23 | C25 | 1.389773 |
| C23 | C24 | 1.386492 |
| C24 | H43 | 1.082505 |
| C24 | C26 | 1.388229 |
| C25 | H44 | 1.082729 |
| C25 | C27 | 1.387554 |
| C26 | C28 | 1.387606 |
| C26 | H45 | 1.082051 |
| C27 | H46 | 1.082258 |
| C27 | C28 | 1.388889 |
| C28 | H47 | 1.081266 |
Solvation input
| CPCM Dielectric | -0.03410163Eh |
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 | -2050.67246723 | Eh |
| Nuclear Repulsion | 2874.56014226 | Eh |
| Electronic Energy | -4925.23260950 | Eh |
| One Electron Energy | -8524.09176226 | Eh |
| Two Electron Energy | 3598.85915277 | Eh |
| Potential Energy | -4095.11823519 | Eh |
| Kinetic Energy | 2044.44576796 | Eh |
| Virial Ratio | 2.00304567 | |
| Dispersion correction | -0.027315265 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.26168 | -12.24386 | -0.98218 |
| y | -11.36279 | 11.53832 | 0.17554 |
| z | -4.78231 | 3.83712 | -0.94518 |
| μ [Debye] | 3.49335 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67246723 | Eh |
| Final Single Point Energy | -2050.6997825 | |
| CPCM Dielectric | -0.03410163 | Eh |
| Nuclear Repulsion | 2874.56014226 | Eh |
| Dispersion correction | -0.027315265 | Eh |
Report data
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