GENERAL INFO
| Title: | Cypermethrin_theta_CONF103_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421378 |
| 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 | 1.721043 |
| Cl2 | C14 | 1.719419 |
| O3 | C15 | 1.425223 |
| O3 | C13 | 1.347284 |
| O4 | C13 | 1.206071 |
| O5 | C20 | 1.371786 |
| O5 | C23 | 1.376963 |
| N6 | C17 | 1.150520 |
| C7 | C8 | 1.486143 |
| C7 | C10 | 1.508174 |
| C7 | C11 | 1.509411 |
| C7 | C9 | 1.521260 |
| C8 | H29 | 1.088162 |
| C8 | C12 | 1.478413 |
| C8 | C9 | 1.520342 |
| C9 | H30 | 1.083464 |
| C9 | C13 | 1.466737 |
| C10 | H32 | 1.087210 |
| C10 | H31 | 1.091182 |
| C10 | H33 | 1.090963 |
| C11 | H36 | 1.090822 |
| C11 | H34 | 1.090381 |
| C11 | H35 | 1.091307 |
| C12 | H37 | 1.083942 |
| C12 | C14 | 1.325592 |
| C15 | C16 | 1.509606 |
| C15 | C17 | 1.465446 |
| C15 | H38 | 1.091982 |
| C16 | C18 | 1.386853 |
| C16 | C19 | 1.391455 |
| C18 | C20 | 1.387995 |
| C18 | H39 | 1.082171 |
| C19 | C21 | 1.385455 |
| C19 | H40 | 1.082599 |
| C20 | C22 | 1.385439 |
| C21 | C22 | 1.388086 |
| C21 | H41 | 1.081513 |
| C22 | H42 | 1.082373 |
| C23 | C25 | 1.386752 |
| C23 | C24 | 1.390081 |
| C24 | H43 | 1.082615 |
| C24 | C26 | 1.386664 |
| C25 | C27 | 1.388628 |
| C25 | H44 | 1.082529 |
| C26 | H45 | 1.082482 |
| C26 | C28 | 1.388854 |
| C27 | H46 | 1.082072 |
| C27 | C28 | 1.387992 |
| C28 | H47 | 1.081690 |
Solvation input
| CPCM Dielectric | -0.03916197Eh |
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 | -2050.66758698 | Eh |
| Nuclear Repulsion | 2998.34584639 | Eh |
| Electronic Energy | -5049.01343337 | Eh |
| One Electron Energy | -8773.07539890 | Eh |
| Two Electron Energy | 3724.06196553 | Eh |
| Potential Energy | -4095.14176943 | Eh |
| Kinetic Energy | 2044.47418246 | Eh |
| Virial Ratio | 2.00302934 | |
| Dispersion correction | -0.030573598 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.46570 | -6.59814 | 0.86756 |
| y | -8.84234 | 7.11827 | -1.72407 |
| z | -19.91960 | 21.91399 | 1.99438 |
| μ [Debye] | 7.05442 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66758698 | Eh |
| Final Single Point Energy | -2050.69816058 | |
| CPCM Dielectric | -0.03916197 | Eh |
| Nuclear Repulsion | 2998.34584639 | Eh |
| Dispersion correction | -0.030573598 | Eh |
Report data
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