GENERAL INFO
| Title: | Cypermethrin_beta_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421757 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720617 |
| Cl2 | C14 | 1.720930 |
| O3 | C13 | 1.348065 |
| O3 | C15 | 1.414818 |
| O4 | C13 | 1.204854 |
| O5 | C20 | 1.371606 |
| O5 | C23 | 1.374575 |
| N6 | C17 | 1.149998 |
| C7 | C9 | 1.518029 |
| C7 | C10 | 1.507234 |
| C7 | C8 | 1.500026 |
| C7 | C11 | 1.508604 |
| C8 | C9 | 1.513962 |
| C8 | C12 | 1.471808 |
| C8 | H29 | 1.085087 |
| C9 | C13 | 1.470536 |
| C9 | H30 | 1.084107 |
| C10 | H33 | 1.087475 |
| C10 | H32 | 1.091201 |
| C10 | H31 | 1.091360 |
| C11 | H35 | 1.091013 |
| C11 | H36 | 1.089426 |
| C11 | H34 | 1.091389 |
| C12 | C14 | 1.325724 |
| C12 | H37 | 1.083660 |
| C15 | C16 | 1.516322 |
| C15 | C17 | 1.463666 |
| C15 | H38 | 1.095830 |
| C16 | C19 | 1.390151 |
| C16 | C18 | 1.384603 |
| C18 | H39 | 1.082645 |
| C18 | C20 | 1.389072 |
| C19 | H40 | 1.082944 |
| C19 | C21 | 1.384933 |
| C20 | C22 | 1.383879 |
| C21 | C22 | 1.388294 |
| C21 | H41 | 1.081268 |
| C22 | H42 | 1.082142 |
| C23 | C24 | 1.390393 |
| C23 | C25 | 1.387786 |
| C24 | H43 | 1.082432 |
| C24 | C26 | 1.387663 |
| C25 | C27 | 1.387874 |
| C25 | H44 | 1.082577 |
| C26 | C28 | 1.388176 |
| C26 | H45 | 1.082162 |
| C27 | H46 | 1.082060 |
| C27 | C28 | 1.387984 |
| C28 | H47 | 1.081510 |
Solvation input
| CPCM Dielectric | -0.03642075Eh |
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 | -2050.67222534 | Eh |
| Nuclear Repulsion | 2909.24949683 | Eh |
| Electronic Energy | -4959.92172217 | Eh |
| One Electron Energy | -8593.75394796 | Eh |
| Two Electron Energy | 3633.83222579 | Eh |
| Potential Energy | -4095.12774432 | Eh |
| Kinetic Energy | 2044.45551898 | Eh |
| Virial Ratio | 2.00304076 | |
| Dispersion correction | -0.029048657 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.14393 | -12.91870 | -0.77477 |
| y | -10.80398 | 10.12763 | -0.67635 |
| z | 1.86716 | -1.26037 | 0.60679 |
| μ [Debye] | 3.03520 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67222534 | Eh |
| Final Single Point Energy | -2050.70127399 | |
| CPCM Dielectric | -0.03642075 | Eh |
| Nuclear Repulsion | 2909.24949683 | Eh |
| Dispersion correction | -0.029048657 | Eh |
Report data
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