GENERAL INFO
| Title: | Cypermethrin_beta_CONF68_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457478 |
| 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 | 1.720417 |
| Cl2 | C14 | 1.721832 |
| O3 | C15 | 1.415990 |
| O3 | C13 | 1.342662 |
| O4 | C13 | 1.206109 |
| O5 | C20 | 1.366247 |
| O5 | C23 | 1.375662 |
| N6 | C17 | 1.150106 |
| C7 | C9 | 1.516261 |
| C7 | C10 | 1.508783 |
| C7 | C8 | 1.501122 |
| C7 | C11 | 1.508745 |
| C8 | C9 | 1.516892 |
| C8 | C12 | 1.467584 |
| C8 | H29 | 1.082906 |
| C9 | C13 | 1.471060 |
| C9 | H30 | 1.084264 |
| C10 | H33 | 1.091056 |
| C10 | H31 | 1.087796 |
| C10 | H32 | 1.091155 |
| C11 | H34 | 1.091220 |
| C11 | H35 | 1.091035 |
| C11 | H36 | 1.089160 |
| C12 | C14 | 1.327286 |
| C12 | H37 | 1.083496 |
| C15 | H38 | 1.093491 |
| C15 | C17 | 1.467855 |
| C15 | C16 | 1.516609 |
| C16 | C19 | 1.387081 |
| C16 | C18 | 1.391516 |
| C18 | C20 | 1.387637 |
| C18 | H39 | 1.083343 |
| C19 | C21 | 1.388312 |
| C19 | H40 | 1.082158 |
| C20 | C22 | 1.388867 |
| C21 | H41 | 1.081574 |
| C21 | C22 | 1.383392 |
| C22 | H42 | 1.082318 |
| C23 | C24 | 1.388705 |
| C23 | C25 | 1.387368 |
| C24 | H43 | 1.083144 |
| C24 | C26 | 1.387927 |
| C25 | C27 | 1.388092 |
| C25 | H44 | 1.082671 |
| C26 | C28 | 1.388820 |
| C26 | H45 | 1.082198 |
| C27 | C28 | 1.387590 |
| C27 | H46 | 1.081873 |
| C28 | H47 | 1.081588 |
Solvation input
| CPCM Dielectric | -0.04061367Eh |
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 | -2050.66875728 | Eh |
| Nuclear Repulsion | 2926.84197878 | Eh |
| Electronic Energy | -4977.51073605 | Eh |
| One Electron Energy | -8629.09368143 | Eh |
| Two Electron Energy | 3651.58294538 | Eh |
| Potential Energy | -4095.12507504 | Eh |
| Kinetic Energy | 2044.45631776 | Eh |
| Virial Ratio | 2.00303868 | |
| Dispersion correction | -0.028337863 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.01642 | -10.75421 | -1.73779 |
| y | -10.55327 | 11.00655 | 0.45328 |
| z | -1.70103 | 2.82788 | 1.12685 |
| μ [Debye] | 5.38908 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66875728 | Eh |
| Final Single Point Energy | -2050.69709514 | |
| CPCM Dielectric | -0.04061367 | Eh |
| Nuclear Repulsion | 2926.84197878 | Eh |
| Dispersion correction | -0.028337863 | Eh |
Report data
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