GENERAL INFO
| Title: | Cypermethrin_theta_CONF16_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421358 |
| 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 | 1.720143 |
| Cl2 | C14 | 1.723758 |
| O3 | C15 | 1.415267 |
| O3 | C13 | 1.338573 |
| O4 | C13 | 1.206880 |
| O5 | C20 | 1.366509 |
| O5 | C23 | 1.373181 |
| N6 | C17 | 1.150052 |
| C7 | C11 | 1.510321 |
| C7 | C8 | 1.497596 |
| C7 | C9 | 1.517639 |
| C7 | C10 | 1.510254 |
| C8 | H29 | 1.083396 |
| C8 | C12 | 1.467698 |
| C8 | C9 | 1.524889 |
| C9 | C13 | 1.471402 |
| C9 | H30 | 1.083790 |
| C10 | H33 | 1.091084 |
| C10 | H32 | 1.086829 |
| C10 | H31 | 1.091258 |
| C11 | H36 | 1.089079 |
| C11 | H35 | 1.090912 |
| C11 | H34 | 1.091222 |
| C12 | C14 | 1.327348 |
| C12 | H37 | 1.083328 |
| C15 | H38 | 1.094917 |
| C15 | C17 | 1.464951 |
| C15 | C16 | 1.512227 |
| C16 | C19 | 1.387073 |
| C16 | C18 | 1.389688 |
| C18 | H39 | 1.083135 |
| C18 | C20 | 1.388205 |
| C19 | H40 | 1.082435 |
| C19 | C21 | 1.387202 |
| C20 | C22 | 1.389573 |
| C21 | H41 | 1.081530 |
| C21 | C22 | 1.384837 |
| C22 | H42 | 1.082387 |
| C23 | C25 | 1.389641 |
| C23 | C24 | 1.387603 |
| C24 | H43 | 1.082671 |
| C24 | C26 | 1.386830 |
| C25 | C27 | 1.387864 |
| C25 | H44 | 1.082409 |
| C26 | H45 | 1.082068 |
| C26 | C28 | 1.388035 |
| C27 | C28 | 1.388528 |
| C27 | H46 | 1.082126 |
| C28 | H47 | 1.081698 |
Solvation input
| CPCM Dielectric | -0.03736427Eh |
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 | -2050.66986986 | Eh |
| Nuclear Repulsion | 2905.41603933 | Eh |
| Electronic Energy | -4956.08590919 | Eh |
| One Electron Energy | -8586.27800692 | Eh |
| Two Electron Energy | 3630.19209773 | Eh |
| Potential Energy | -4095.12701003 | Eh |
| Kinetic Energy | 2044.45714017 | Eh |
| Virial Ratio | 2.00303882 | |
| Dispersion correction | -0.027200171 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.04157 | 13.37009 | 0.32852 |
| y | -11.71288 | 10.60099 | -1.11189 |
| z | -5.84226 | 6.31734 | 0.47507 |
| μ [Debye] | 3.18478 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66986986 | Eh |
| Final Single Point Energy | -2050.69707003 | |
| CPCM Dielectric | -0.03736427 | Eh |
| Nuclear Repulsion | 2905.41603933 | Eh |
| Dispersion correction | -0.027200171 | Eh |
Report data
This HTML file
