GENERAL INFO
| Title: | Cypermethrin_beta_CONF188_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457373 |
| 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 | 1.720292 |
| Cl2 | C14 | 1.718934 |
| O3 | C15 | 1.422709 |
| O3 | C13 | 1.346242 |
| O4 | C13 | 1.206346 |
| O5 | C20 | 1.367822 |
| O5 | C23 | 1.375197 |
| N6 | C17 | 1.150090 |
| C7 | C9 | 1.522794 |
| C7 | C10 | 1.507734 |
| C7 | C11 | 1.508774 |
| C7 | C8 | 1.486216 |
| C8 | C9 | 1.516813 |
| C8 | H29 | 1.087176 |
| C8 | C12 | 1.478479 |
| C9 | C13 | 1.467681 |
| C9 | H30 | 1.083652 |
| C10 | H31 | 1.091190 |
| C10 | H33 | 1.091041 |
| C10 | H32 | 1.087601 |
| C11 | H34 | 1.091422 |
| C11 | H36 | 1.090245 |
| C11 | H35 | 1.090848 |
| C12 | H37 | 1.083741 |
| C12 | C14 | 1.325667 |
| C15 | C17 | 1.463382 |
| C15 | H38 | 1.094673 |
| C15 | C16 | 1.511303 |
| C16 | C19 | 1.390451 |
| C16 | C18 | 1.385992 |
| C18 | H39 | 1.083346 |
| C18 | C20 | 1.389840 |
| C19 | H40 | 1.082694 |
| C19 | C21 | 1.385616 |
| C20 | C22 | 1.386950 |
| C21 | H41 | 1.081595 |
| C21 | C22 | 1.387322 |
| C22 | H42 | 1.082376 |
| C23 | C25 | 1.389307 |
| C23 | C24 | 1.386554 |
| C24 | H43 | 1.082526 |
| C24 | C26 | 1.388087 |
| C25 | C27 | 1.387071 |
| C25 | H44 | 1.082851 |
| C26 | C28 | 1.387844 |
| C26 | H45 | 1.082048 |
| C27 | H46 | 1.082029 |
| C27 | C28 | 1.389027 |
| C28 | H47 | 1.081673 |
Solvation input
| CPCM Dielectric | -0.03578027Eh |
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 | -2050.67057108 | Eh |
| Nuclear Repulsion | 2803.56882096 | Eh |
| Electronic Energy | -4854.23939204 | Eh |
| One Electron Energy | -8383.16719869 | Eh |
| Two Electron Energy | 3528.92780665 | Eh |
| Potential Energy | -4095.14071114 | Eh |
| Kinetic Energy | 2044.47014006 | Eh |
| Virial Ratio | 2.00303278 | |
| Dispersion correction | -0.025685454 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.12770 | -3.52978 | -1.40208 |
| y | -0.13545 | -0.71047 | -0.84592 |
| z | 27.44439 | -26.82654 | 0.61785 |
| μ [Debye] | 4.44861 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67057108 | Eh |
| Final Single Point Energy | -2050.69625654 | |
| CPCM Dielectric | -0.03578027 | Eh |
| Nuclear Repulsion | 2803.56882096 | Eh |
| Dispersion correction | -0.025685454 | Eh |
Report data
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