GENERAL INFO
| Title: | Cypermethrin_beta_CONF105_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457342 |
| 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 | 1.722544 |
| Cl2 | C14 | 1.723562 |
| O3 | C15 | 1.426825 |
| O3 | C13 | 1.342879 |
| O4 | C13 | 1.205094 |
| O5 | C20 | 1.369457 |
| O5 | C23 | 1.375604 |
| N6 | C17 | 1.149667 |
| C7 | C8 | 1.505233 |
| C7 | C10 | 1.508531 |
| C7 | C11 | 1.508272 |
| C7 | C9 | 1.515783 |
| C8 | C12 | 1.467617 |
| C8 | C9 | 1.509601 |
| C8 | H29 | 1.084054 |
| C9 | C13 | 1.474584 |
| C9 | H30 | 1.084565 |
| C10 | H31 | 1.088573 |
| C10 | H32 | 1.091455 |
| C10 | H33 | 1.091081 |
| C11 | H34 | 1.091180 |
| C11 | H36 | 1.091332 |
| C11 | H35 | 1.089101 |
| C12 | H37 | 1.083471 |
| C12 | C14 | 1.326722 |
| C15 | C16 | 1.508121 |
| C15 | C17 | 1.463491 |
| C15 | H38 | 1.093940 |
| C16 | C19 | 1.388050 |
| C16 | C18 | 1.389856 |
| C18 | H39 | 1.084326 |
| C18 | C20 | 1.386624 |
| C19 | C21 | 1.387588 |
| C19 | H40 | 1.081937 |
| C20 | C22 | 1.388379 |
| C21 | H41 | 1.081556 |
| C21 | C22 | 1.385584 |
| C22 | H42 | 1.082409 |
| C23 | C25 | 1.389540 |
| C23 | C24 | 1.386914 |
| C24 | H43 | 1.082521 |
| C24 | C26 | 1.388298 |
| C25 | H44 | 1.082738 |
| C25 | C27 | 1.387325 |
| C26 | H45 | 1.082089 |
| C26 | C28 | 1.387896 |
| C27 | H46 | 1.082097 |
| C27 | C28 | 1.388807 |
| C28 | H47 | 1.081710 |
Solvation input
| CPCM Dielectric | -0.03625873Eh |
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 | -2050.67262412 | Eh |
| Nuclear Repulsion | 2686.06199372 | Eh |
| Electronic Energy | -4736.73461784 | Eh |
| One Electron Energy | -8147.74886388 | Eh |
| Two Electron Energy | 3411.01424604 | Eh |
| Potential Energy | -4095.11923397 | Eh |
| Kinetic Energy | 2044.44660985 | Eh |
| Virial Ratio | 2.00304533 | |
| Dispersion correction | -0.023165705 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.94231 | -18.15406 | -0.21175 |
| y | 10.80473 | -10.90360 | -0.09887 |
| z | -23.42410 | 23.08940 | -0.33469 |
| μ [Debye] | 1.03758 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67262412 | Eh |
| Final Single Point Energy | -2050.69578982 | |
| CPCM Dielectric | -0.03625873 | Eh |
| Nuclear Repulsion | 2686.06199372 | Eh |
| Dispersion correction | -0.023165705 | Eh |
Report data
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