GENERAL INFO
| Title: | Cypermethrin_beta_CONF180_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421809 |
| 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 | 1.720662 |
| Cl2 | C14 | 1.721941 |
| O3 | C13 | 1.347565 |
| O3 | C15 | 1.423364 |
| O4 | C13 | 1.205675 |
| O5 | C20 | 1.366270 |
| O5 | C23 | 1.373490 |
| N6 | C17 | 1.150376 |
| C7 | C11 | 1.509934 |
| C7 | C9 | 1.517755 |
| C7 | C8 | 1.499542 |
| C7 | C10 | 1.509070 |
| C8 | C12 | 1.467581 |
| C8 | H29 | 1.084034 |
| C8 | C9 | 1.521115 |
| C9 | C13 | 1.470327 |
| C9 | H30 | 1.083757 |
| C10 | H33 | 1.086849 |
| C10 | H32 | 1.091033 |
| C10 | H31 | 1.091124 |
| C11 | H36 | 1.089046 |
| C11 | H35 | 1.090972 |
| C11 | H34 | 1.091169 |
| C12 | C14 | 1.327017 |
| C12 | H37 | 1.083365 |
| C15 | C17 | 1.467480 |
| C15 | H38 | 1.093204 |
| C15 | C16 | 1.506031 |
| C16 | C18 | 1.391102 |
| C16 | C19 | 1.387313 |
| C18 | H39 | 1.083838 |
| C18 | C20 | 1.387239 |
| C19 | C21 | 1.387894 |
| C19 | H40 | 1.082095 |
| C20 | C22 | 1.390384 |
| C21 | H41 | 1.081456 |
| C21 | C22 | 1.383522 |
| C22 | H42 | 1.082409 |
| C23 | C24 | 1.389130 |
| C23 | C25 | 1.387333 |
| C24 | H43 | 1.082693 |
| C24 | C26 | 1.387701 |
| C25 | H44 | 1.082432 |
| C25 | C27 | 1.387562 |
| C26 | C28 | 1.388766 |
| C26 | H45 | 1.081952 |
| C27 | H46 | 1.082055 |
| C27 | C28 | 1.387824 |
| C28 | H47 | 1.081653 |
Solvation input
| CPCM Dielectric | -0.03738157Eh |
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 | -2050.67394294 | Eh |
| Nuclear Repulsion | 2666.21181375 | Eh |
| Electronic Energy | -4716.88575669 | Eh |
| One Electron Energy | -8107.91346643 | Eh |
| Two Electron Energy | 3391.02770974 | Eh |
| Potential Energy | -4095.11868488 | Eh |
| Kinetic Energy | 2044.44474194 | Eh |
| Virial Ratio | 2.00304689 | |
| Dispersion correction | -0.022392457 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.76230 | -4.40771 | -0.64541 |
| y | 29.13855 | -28.08371 | 1.05484 |
| z | -20.38073 | 21.51656 | 1.13583 |
| μ [Debye] | 4.26792 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67394294 | Eh |
| Final Single Point Energy | -2050.6963354 | |
| CPCM Dielectric | -0.03738157 | Eh |
| Nuclear Repulsion | 2666.21181375 | Eh |
| Dispersion correction | -0.022392457 | Eh |
Report data
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