GENERAL INFO
| Title: | Cypermethrin_beta_CONF458_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421724 |
| 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 | 1.722045 |
| Cl2 | C14 | 1.722442 |
| O3 | C15 | 1.418943 |
| O3 | C13 | 1.346319 |
| O4 | C13 | 1.205095 |
| O5 | C23 | 1.373218 |
| O5 | C20 | 1.367897 |
| N6 | C17 | 1.150191 |
| C7 | C10 | 1.508615 |
| C7 | C11 | 1.508385 |
| C7 | C9 | 1.518709 |
| C7 | C8 | 1.501941 |
| C8 | C12 | 1.467565 |
| C8 | C9 | 1.512923 |
| C8 | H29 | 1.083796 |
| C9 | H30 | 1.084195 |
| C9 | C13 | 1.469967 |
| C10 | H32 | 1.091515 |
| C10 | H33 | 1.090944 |
| C10 | H31 | 1.087934 |
| C11 | H35 | 1.089181 |
| C11 | H36 | 1.091140 |
| C11 | H34 | 1.090943 |
| C12 | H37 | 1.083474 |
| C12 | C14 | 1.326741 |
| C15 | H38 | 1.093214 |
| C15 | C17 | 1.466255 |
| C15 | C16 | 1.513952 |
| C16 | C18 | 1.385722 |
| C16 | C19 | 1.391190 |
| C18 | H39 | 1.083184 |
| C18 | C20 | 1.388024 |
| C19 | H40 | 1.082201 |
| C19 | C21 | 1.385771 |
| C20 | C22 | 1.387228 |
| C21 | H41 | 1.081581 |
| C21 | C22 | 1.387141 |
| C22 | H42 | 1.082363 |
| C23 | C25 | 1.387643 |
| C23 | C24 | 1.389163 |
| C24 | H43 | 1.082682 |
| C24 | C26 | 1.387935 |
| C25 | C27 | 1.387650 |
| C25 | H44 | 1.082642 |
| C26 | C28 | 1.388692 |
| C26 | H45 | 1.082084 |
| C27 | C28 | 1.388182 |
| C27 | H46 | 1.082092 |
| C28 | H47 | 1.081683 |
Solvation input
| CPCM Dielectric | -0.04090208Eh |
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 | -2050.67172756 | Eh |
| Nuclear Repulsion | 2711.50375982 | Eh |
| Electronic Energy | -4762.17548738 | Eh |
| One Electron Energy | -8199.01718765 | Eh |
| Two Electron Energy | 3436.84170027 | Eh |
| Potential Energy | -4095.13074543 | Eh |
| Kinetic Energy | 2044.45901787 | Eh |
| Virial Ratio | 2.00303880 | |
| Dispersion correction | -0.024132656 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.47911 | -14.96504 | 0.51407 |
| y | 20.27907 | -21.40204 | -1.12297 |
| z | 31.84130 | -27.99425 | 3.84706 |
| μ [Debye] | 10.26999 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67172756 | Eh |
| Final Single Point Energy | -2050.69586022 | |
| CPCM Dielectric | -0.04090208 | Eh |
| Nuclear Repulsion | 2711.50375982 | Eh |
| Dispersion correction | -0.024132656 | Eh |
Report data
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