GENERAL INFO
| Title: | Cypermethrin_zeta_CONF52_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420873 |
| 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 | 1.721699 |
| Cl2 | C14 | 1.722620 |
| O3 | C13 | 1.344088 |
| O3 | C15 | 1.423058 |
| O4 | C13 | 1.205495 |
| O5 | C23 | 1.373767 |
| O5 | C20 | 1.366869 |
| N6 | C17 | 1.149878 |
| C7 | C9 | 1.518388 |
| C7 | C8 | 1.502170 |
| C7 | C11 | 1.508550 |
| C7 | C10 | 1.508835 |
| C8 | C9 | 1.513021 |
| C8 | C12 | 1.467341 |
| C8 | H29 | 1.083819 |
| C9 | C13 | 1.471284 |
| C9 | H30 | 1.084182 |
| C10 | H31 | 1.090944 |
| C10 | H32 | 1.087774 |
| C10 | H33 | 1.091677 |
| C11 | H35 | 1.088916 |
| C11 | H36 | 1.091314 |
| C11 | H34 | 1.090997 |
| C12 | C14 | 1.326715 |
| C12 | H37 | 1.083445 |
| C15 | C16 | 1.510798 |
| C15 | C17 | 1.463251 |
| C15 | H38 | 1.094762 |
| C16 | C19 | 1.390075 |
| C16 | C18 | 1.385449 |
| C18 | H39 | 1.083094 |
| C18 | C20 | 1.389122 |
| C19 | H40 | 1.082741 |
| C19 | C21 | 1.385581 |
| C20 | C22 | 1.387181 |
| C21 | H41 | 1.081578 |
| C21 | C22 | 1.386902 |
| C22 | H42 | 1.082382 |
| C23 | C24 | 1.387433 |
| C23 | C25 | 1.389603 |
| C24 | H43 | 1.082606 |
| C24 | C26 | 1.387668 |
| C25 | H44 | 1.082879 |
| C25 | C27 | 1.387774 |
| C26 | C28 | 1.387890 |
| C26 | H45 | 1.082084 |
| C27 | H46 | 1.081972 |
| C27 | C28 | 1.388614 |
| C28 | H47 | 1.081644 |
Solvation input
| CPCM Dielectric | -0.03680171Eh |
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 | -2050.67257307 | Eh |
| Nuclear Repulsion | 2737.39372111 | Eh |
| Electronic Energy | -4788.06629418 | Eh |
| One Electron Energy | -8250.07902601 | Eh |
| Two Electron Energy | 3462.01273183 | Eh |
| Potential Energy | -4095.13615938 | Eh |
| Kinetic Energy | 2044.46358630 | Eh |
| Virial Ratio | 2.00303698 | |
| Dispersion correction | -0.024405609 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.90787 | -17.44790 | -0.54003 |
| y | -22.34598 | 22.32471 | -0.02127 |
| z | -13.63021 | 12.13438 | -1.49583 |
| μ [Debye] | 4.04264 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67257307 | Eh |
| Final Single Point Energy | -2050.69697868 | |
| CPCM Dielectric | -0.03680171 | Eh |
| Nuclear Repulsion | 2737.39372111 | Eh |
| Dispersion correction | -0.024405609 | Eh |
Report data
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