GENERAL INFO
| Title: | Cypermethrin_beta_CONF72_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457482 |
| 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 | 1.720090 |
| Cl2 | C14 | 1.719160 |
| O3 | C15 | 1.424992 |
| O3 | C13 | 1.346492 |
| O4 | C13 | 1.206170 |
| O5 | C20 | 1.368084 |
| O5 | C23 | 1.374643 |
| N6 | C17 | 1.150011 |
| C7 | C8 | 1.485524 |
| C7 | C10 | 1.507991 |
| C7 | C11 | 1.509205 |
| C7 | C9 | 1.521274 |
| C8 | H29 | 1.087080 |
| C8 | C9 | 1.521844 |
| C8 | C12 | 1.478046 |
| C9 | H30 | 1.083665 |
| C9 | C13 | 1.467879 |
| C10 | H33 | 1.090459 |
| C10 | H32 | 1.090731 |
| C10 | H31 | 1.086600 |
| C11 | H34 | 1.091430 |
| C11 | H36 | 1.090227 |
| C11 | H35 | 1.090997 |
| C12 | H37 | 1.083822 |
| C12 | C14 | 1.325888 |
| C15 | C17 | 1.462886 |
| C15 | H38 | 1.094406 |
| C15 | C16 | 1.510308 |
| C16 | C19 | 1.390257 |
| C16 | C18 | 1.385552 |
| C18 | H39 | 1.082948 |
| C18 | C20 | 1.388641 |
| C19 | C21 | 1.385854 |
| C19 | H40 | 1.082837 |
| C20 | C22 | 1.386935 |
| C21 | C22 | 1.387391 |
| C21 | H41 | 1.081550 |
| C22 | H42 | 1.082362 |
| C23 | C24 | 1.387415 |
| C23 | C25 | 1.390361 |
| C24 | H43 | 1.082902 |
| C24 | C26 | 1.387790 |
| C25 | C27 | 1.387604 |
| C25 | H44 | 1.082981 |
| C26 | H45 | 1.082249 |
| C26 | C28 | 1.388349 |
| C27 | C28 | 1.388751 |
| C27 | H46 | 1.082220 |
| C28 | H47 | 1.081769 |
Solvation input
| CPCM Dielectric | -0.03501499Eh |
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 | -2050.67017837 | Eh |
| Nuclear Repulsion | 2866.02531638 | Eh |
| Electronic Energy | -4916.69549475 | Eh |
| One Electron Energy | -8507.90692577 | Eh |
| Two Electron Energy | 3591.21143103 | Eh |
| Potential Energy | -4095.13513132 | Eh |
| Kinetic Energy | 2044.46495295 | Eh |
| Virial Ratio | 2.00303513 | |
| Dispersion correction | -0.026749827 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.66676 | 1.52086 | -2.14590 |
| y | -1.49107 | 0.76759 | -0.72348 |
| z | 28.44990 | -27.54904 | 0.90087 |
| μ [Debye] | 6.19484 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67017837 | Eh |
| Final Single Point Energy | -2050.6969282 | |
| CPCM Dielectric | -0.03501499 | Eh |
| Nuclear Repulsion | 2866.02531638 | Eh |
| Dispersion correction | -0.026749827 | Eh |
Report data
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