GENERAL INFO
| Title: | Cypermethrin_beta_CONF37_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457444 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.718684 |
| Cl2 | C14 | 1.721624 |
| O3 | C15 | 1.416128 |
| O3 | C13 | 1.347235 |
| O4 | C13 | 1.205617 |
| O5 | C20 | 1.363590 |
| O5 | C23 | 1.373361 |
| N6 | C17 | 1.150271 |
| C7 | C10 | 1.507877 |
| C7 | C8 | 1.488057 |
| C7 | C9 | 1.525850 |
| C7 | C11 | 1.509279 |
| C8 | C12 | 1.479317 |
| C8 | H29 | 1.087532 |
| C8 | C9 | 1.510687 |
| C9 | H30 | 1.083786 |
| C9 | C13 | 1.468304 |
| C10 | H33 | 1.087716 |
| C10 | H31 | 1.091656 |
| C10 | H32 | 1.091782 |
| C11 | H34 | 1.091498 |
| C11 | H35 | 1.090866 |
| C11 | H36 | 1.090217 |
| C12 | C14 | 1.325401 |
| C12 | H37 | 1.084573 |
| C15 | C16 | 1.514348 |
| C15 | C17 | 1.464679 |
| C15 | H38 | 1.095254 |
| C16 | C19 | 1.386495 |
| C16 | C18 | 1.389593 |
| C18 | C20 | 1.389489 |
| C18 | H39 | 1.082139 |
| C19 | C21 | 1.387203 |
| C19 | H40 | 1.082735 |
| C20 | C22 | 1.391107 |
| C21 | H41 | 1.081651 |
| C21 | C22 | 1.383271 |
| C22 | H42 | 1.082510 |
| C23 | C25 | 1.389368 |
| C23 | C24 | 1.387469 |
| C24 | H43 | 1.082698 |
| C24 | C26 | 1.387342 |
| C25 | H44 | 1.082789 |
| C25 | C27 | 1.387763 |
| C26 | H45 | 1.082117 |
| C26 | C28 | 1.387487 |
| C27 | C28 | 1.389160 |
| C27 | H46 | 1.082051 |
| C28 | H47 | 1.081792 |
Solvation input
| CPCM Dielectric | -0.03639834Eh |
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 | -2050.66980051 | Eh |
| Nuclear Repulsion | 2917.42319286 | Eh |
| Electronic Energy | -4968.09299337 | Eh |
| One Electron Energy | -8610.95136454 | Eh |
| Two Electron Energy | 3642.85837117 | Eh |
| Potential Energy | -4095.12124352 | Eh |
| Kinetic Energy | 2044.45144301 | Eh |
| Virial Ratio | 2.00304158 | |
| Dispersion correction | -0.027446369 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.59210 | -8.79215 | -1.20005 |
| y | -15.61562 | 14.35738 | -1.25825 |
| z | -0.13940 | 0.89534 | 0.75594 |
| μ [Debye] | 4.81921 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66980051 | Eh |
| Final Single Point Energy | -2050.69724688 | |
| CPCM Dielectric | -0.03639834 | Eh |
| Nuclear Repulsion | 2917.42319286 | Eh |
| Dispersion correction | -0.027446369 | Eh |
Report data
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