GENERAL INFO
| Title: | Cypermethrin_beta_CONF116_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421834 |
| 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 | 1.721731 |
| Cl2 | C14 | 1.722254 |
| O3 | C13 | 1.344022 |
| O3 | C15 | 1.424548 |
| O4 | C13 | 1.205657 |
| O5 | C23 | 1.373995 |
| O5 | C20 | 1.367264 |
| N6 | C17 | 1.150511 |
| C7 | C8 | 1.499782 |
| C7 | C10 | 1.508099 |
| C7 | C11 | 1.509099 |
| C7 | C9 | 1.517014 |
| C8 | H29 | 1.083955 |
| C8 | C9 | 1.517823 |
| C8 | C12 | 1.466777 |
| C9 | H30 | 1.083811 |
| C9 | C13 | 1.471474 |
| C10 | H32 | 1.091201 |
| C10 | H33 | 1.087517 |
| C10 | H31 | 1.091392 |
| C11 | H35 | 1.090913 |
| C11 | H36 | 1.089096 |
| C11 | H34 | 1.091253 |
| C12 | H37 | 1.083369 |
| C12 | C14 | 1.326610 |
| C15 | C17 | 1.463655 |
| C15 | H38 | 1.094353 |
| C15 | C16 | 1.509778 |
| C16 | C19 | 1.386757 |
| C16 | C18 | 1.390409 |
| C18 | C20 | 1.386610 |
| C18 | H39 | 1.084148 |
| C19 | C21 | 1.388008 |
| C19 | H40 | 1.082069 |
| C20 | C22 | 1.389564 |
| C21 | C22 | 1.384577 |
| C21 | H41 | 1.081535 |
| C22 | H42 | 1.082498 |
| C23 | C24 | 1.389760 |
| C23 | C25 | 1.387220 |
| C24 | H43 | 1.082653 |
| C24 | C26 | 1.387508 |
| C25 | C27 | 1.387781 |
| C25 | H44 | 1.082707 |
| C26 | C28 | 1.388674 |
| C26 | H45 | 1.082172 |
| C27 | C28 | 1.388111 |
| C27 | H46 | 1.082068 |
| C28 | H47 | 1.081689 |
Solvation input
| CPCM Dielectric | -0.03637439Eh |
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 | -2050.67309054 | Eh |
| Nuclear Repulsion | 2724.85302706 | Eh |
| Electronic Energy | -4775.52611761 | Eh |
| One Electron Energy | -8225.44563921 | Eh |
| Two Electron Energy | 3449.91952160 | Eh |
| Potential Energy | -4095.12391349 | Eh |
| Kinetic Energy | 2044.45082295 | Eh |
| Virial Ratio | 2.00304349 | |
| Dispersion correction | -0.023120581 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.82765 | -16.18124 | -0.35358 |
| y | 0.45654 | -1.15711 | -0.70057 |
| z | -20.28535 | 19.96499 | -0.32036 |
| μ [Debye] | 2.15446 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67309054 | Eh |
| Final Single Point Energy | -2050.69621112 | |
| CPCM Dielectric | -0.03637439 | Eh |
| Nuclear Repulsion | 2724.85302706 | Eh |
| Dispersion correction | -0.023120581 | Eh |
Report data
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