GENERAL INFO
| Title: | Cypermethrin_beta_CONF95_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421683 |
| 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 | 1.722146 |
| Cl2 | C14 | 1.724290 |
| O3 | C13 | 1.336779 |
| O3 | C15 | 1.415965 |
| O4 | C13 | 1.207616 |
| O5 | C20 | 1.364694 |
| O5 | C23 | 1.374149 |
| N6 | C17 | 1.150430 |
| C7 | C10 | 1.508845 |
| C7 | C11 | 1.509101 |
| C7 | C8 | 1.499132 |
| C7 | C9 | 1.517026 |
| C8 | H29 | 1.083186 |
| C8 | C9 | 1.521438 |
| C8 | C12 | 1.466921 |
| C9 | H30 | 1.084075 |
| C9 | C13 | 1.472328 |
| C10 | H33 | 1.087483 |
| C10 | H31 | 1.091109 |
| C10 | H32 | 1.091260 |
| C11 | H36 | 1.089079 |
| C11 | H35 | 1.091042 |
| C11 | H34 | 1.091316 |
| C12 | H37 | 1.083232 |
| C12 | C14 | 1.327459 |
| C15 | H38 | 1.094198 |
| C15 | C17 | 1.469475 |
| C15 | C16 | 1.509236 |
| C16 | C19 | 1.385590 |
| C16 | C18 | 1.391744 |
| C18 | C20 | 1.386722 |
| C18 | H39 | 1.083303 |
| C19 | C21 | 1.388941 |
| C19 | H40 | 1.082069 |
| C20 | C22 | 1.391444 |
| C21 | H41 | 1.081446 |
| C21 | C22 | 1.383084 |
| C22 | H42 | 1.082360 |
| C23 | C24 | 1.389117 |
| C23 | C25 | 1.387516 |
| C24 | H43 | 1.082588 |
| C24 | C26 | 1.387844 |
| C25 | C27 | 1.387693 |
| C25 | H44 | 1.082448 |
| C26 | C28 | 1.388197 |
| C26 | H45 | 1.082076 |
| C27 | H46 | 1.081975 |
| C27 | C28 | 1.387898 |
| C28 | H47 | 1.081656 |
Solvation input
| CPCM Dielectric | -0.04007868Eh |
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 | -2050.67119697 | Eh |
| Nuclear Repulsion | 2895.28311192 | Eh |
| Electronic Energy | -4945.95430889 | Eh |
| One Electron Energy | -8565.97476270 | Eh |
| Two Electron Energy | 3620.02045381 | Eh |
| Potential Energy | -4095.12792106 | Eh |
| Kinetic Energy | 2044.45672409 | Eh |
| Virial Ratio | 2.00303967 | |
| Dispersion correction | -0.026747987 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.81221 | -13.88786 | -0.07565 |
| y | -10.11458 | 9.40546 | -0.70912 |
| z | 12.73814 | -10.07531 | 2.66283 |
| μ [Debye] | 7.00690 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67119697 | Eh |
| Final Single Point Energy | -2050.69794496 | |
| CPCM Dielectric | -0.04007868 | Eh |
| Nuclear Repulsion | 2895.28311192 | Eh |
| Dispersion correction | -0.026747987 | Eh |
Report data
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