GENERAL INFO
| Title: | Cypermethrin_theta_CONF60_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457860 |
| 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 | 1.721462 |
| Cl2 | C14 | 1.722984 |
| O3 | C15 | 1.420083 |
| O3 | C13 | 1.344887 |
| O4 | C13 | 1.204857 |
| O5 | C20 | 1.369200 |
| O5 | C23 | 1.374845 |
| N6 | C17 | 1.149997 |
| C7 | C11 | 1.508819 |
| C7 | C8 | 1.503776 |
| C7 | C10 | 1.509686 |
| C7 | C9 | 1.517794 |
| C8 | C12 | 1.467734 |
| C8 | H29 | 1.083924 |
| C8 | C9 | 1.512231 |
| C9 | H30 | 1.084288 |
| C9 | C13 | 1.471778 |
| C10 | H31 | 1.088022 |
| C10 | H33 | 1.091223 |
| C10 | H32 | 1.092147 |
| C11 | H34 | 1.088952 |
| C11 | H35 | 1.091324 |
| C11 | H36 | 1.091048 |
| C12 | C14 | 1.326740 |
| C12 | H37 | 1.083633 |
| C15 | C16 | 1.512287 |
| C15 | H38 | 1.095235 |
| C15 | C17 | 1.463765 |
| C16 | C19 | 1.386207 |
| C16 | C18 | 1.389216 |
| C18 | C20 | 1.385295 |
| C18 | H39 | 1.083462 |
| C19 | C21 | 1.388100 |
| C19 | H40 | 1.082413 |
| C20 | C22 | 1.390732 |
| C21 | C22 | 1.385372 |
| C21 | H41 | 1.081610 |
| C22 | H42 | 1.082580 |
| C23 | C25 | 1.386842 |
| C23 | C24 | 1.389911 |
| C24 | H43 | 1.083387 |
| C24 | C26 | 1.387438 |
| C25 | H44 | 1.082843 |
| C25 | C27 | 1.388118 |
| C26 | C28 | 1.389206 |
| C26 | H45 | 1.082395 |
| C27 | H46 | 1.082196 |
| C27 | C28 | 1.388359 |
| C28 | H47 | 1.081724 |
Solvation input
| CPCM Dielectric | -0.03801655Eh |
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 | -2050.67260234 | Eh |
| Nuclear Repulsion | 2743.83991697 | Eh |
| Electronic Energy | -4794.51251931 | Eh |
| One Electron Energy | -8262.84829515 | Eh |
| Two Electron Energy | 3468.33577584 | Eh |
| Potential Energy | -4095.11680497 | Eh |
| Kinetic Energy | 2044.44420263 | Eh |
| Virial Ratio | 2.00304650 | |
| Dispersion correction | -0.025257467 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.84278 | 3.01219 | 1.16940 |
| y | 39.14594 | -37.92219 | 1.22375 |
| z | -0.68868 | 1.47405 | 0.78537 |
| μ [Debye] | 4.74294 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67260234 | Eh |
| Final Single Point Energy | -2050.6978598 | |
| CPCM Dielectric | -0.03801655 | Eh |
| Nuclear Repulsion | 2743.83991697 | Eh |
| Dispersion correction | -0.025257467 | Eh |
Report data
This HTML file
