GENERAL INFO
| Title: | Cypermethrin_beta_CONF445_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421727 |
| 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 | 1.720905 |
| Cl2 | C14 | 1.722644 |
| O3 | C13 | 1.338115 |
| O3 | C15 | 1.424502 |
| O4 | C13 | 1.207395 |
| O5 | C23 | 1.377721 |
| O5 | C20 | 1.366523 |
| N6 | C17 | 1.150047 |
| C7 | C10 | 1.511022 |
| C7 | C8 | 1.500147 |
| C7 | C9 | 1.518076 |
| C7 | C11 | 1.510284 |
| C8 | C9 | 1.522406 |
| C8 | H29 | 1.083324 |
| C8 | C12 | 1.467673 |
| C9 | H30 | 1.083785 |
| C9 | C13 | 1.470749 |
| C10 | H31 | 1.091267 |
| C10 | H33 | 1.086701 |
| C10 | H32 | 1.091415 |
| C11 | H36 | 1.088930 |
| C11 | H34 | 1.091182 |
| C11 | H35 | 1.090856 |
| C12 | C14 | 1.326568 |
| C12 | H37 | 1.083388 |
| C15 | C17 | 1.465114 |
| C15 | H38 | 1.093465 |
| C15 | C16 | 1.505749 |
| C16 | C18 | 1.389535 |
| C16 | C19 | 1.387911 |
| C18 | C20 | 1.387775 |
| C18 | H39 | 1.083403 |
| C19 | H40 | 1.082604 |
| C19 | C21 | 1.387650 |
| C20 | C22 | 1.389109 |
| C21 | H41 | 1.081536 |
| C21 | C22 | 1.385436 |
| C22 | H42 | 1.082450 |
| C23 | C24 | 1.388751 |
| C23 | C25 | 1.385519 |
| C24 | C26 | 1.387083 |
| C24 | H43 | 1.083177 |
| C25 | H44 | 1.082478 |
| C25 | C27 | 1.388942 |
| C26 | C28 | 1.389339 |
| C26 | H45 | 1.082177 |
| C27 | H46 | 1.082006 |
| C27 | C28 | 1.387548 |
| C28 | H47 | 1.081821 |
Solvation input
| CPCM Dielectric | -0.03988227Eh |
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 | -2050.67138178 | Eh |
| Nuclear Repulsion | 2784.67638292 | Eh |
| Electronic Energy | -4835.34776469 | Eh |
| One Electron Energy | -8343.67842114 | Eh |
| Two Electron Energy | 3508.33065644 | Eh |
| Potential Energy | -4095.13029365 | Eh |
| Kinetic Energy | 2044.45891188 | Eh |
| Virial Ratio | 2.00303869 | |
| Dispersion correction | -0.025882632 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.73163 | 0.52433 | -2.20730 |
| y | 27.89665 | -25.43408 | 2.46257 |
| z | 26.83029 | -25.93966 | 0.89063 |
| μ [Debye] | 8.70530 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67138178 | Eh |
| Final Single Point Energy | -2050.69726441 | |
| CPCM Dielectric | -0.03988227 | Eh |
| Nuclear Repulsion | 2784.67638292 | Eh |
| Dispersion correction | -0.025882632 | Eh |
Report data
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