GENERAL INFO
| Title: | Cypermethrin_beta_CONF414_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457449 |
| 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 | 1.721855 |
| Cl2 | C14 | 1.722345 |
| O3 | C15 | 1.425598 |
| O3 | C13 | 1.338479 |
| O4 | C13 | 1.206462 |
| O5 | C20 | 1.366957 |
| O5 | C23 | 1.375237 |
| N6 | C17 | 1.149912 |
| C7 | C10 | 1.508790 |
| C7 | C8 | 1.504630 |
| C7 | C9 | 1.516489 |
| C7 | C11 | 1.508736 |
| C8 | C9 | 1.511682 |
| C8 | H29 | 1.083082 |
| C8 | C12 | 1.468370 |
| C9 | H30 | 1.084629 |
| C9 | C13 | 1.475401 |
| C10 | H31 | 1.091568 |
| C10 | H33 | 1.087607 |
| C10 | H32 | 1.091009 |
| C11 | H36 | 1.089071 |
| C11 | H34 | 1.091195 |
| C11 | H35 | 1.090876 |
| C12 | C14 | 1.326555 |
| C12 | H37 | 1.083530 |
| C15 | H38 | 1.094091 |
| C15 | C17 | 1.463294 |
| C15 | C16 | 1.508309 |
| C16 | C18 | 1.389980 |
| C16 | C19 | 1.386930 |
| C18 | C20 | 1.385530 |
| C18 | H39 | 1.084364 |
| C19 | H40 | 1.082017 |
| C19 | C21 | 1.387813 |
| C20 | C22 | 1.391204 |
| C21 | H41 | 1.081552 |
| C21 | C22 | 1.385386 |
| C22 | H42 | 1.082229 |
| C23 | C24 | 1.388973 |
| C23 | C25 | 1.386206 |
| C24 | H43 | 1.083000 |
| C24 | C26 | 1.387129 |
| C25 | H44 | 1.082593 |
| C25 | C27 | 1.388252 |
| C26 | C28 | 1.389189 |
| C26 | H45 | 1.082020 |
| C27 | H46 | 1.081982 |
| C27 | C28 | 1.387798 |
| C28 | H47 | 1.081615 |
Solvation input
| CPCM Dielectric | -0.03813394Eh |
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 | -2050.67092072 | Eh |
| Nuclear Repulsion | 2737.96887686 | Eh |
| Electronic Energy | -4788.63979758 | Eh |
| One Electron Energy | -8251.06422081 | Eh |
| Two Electron Energy | 3462.42442323 | Eh |
| Potential Energy | -4095.13171315 | Eh |
| Kinetic Energy | 2044.46079243 | Eh |
| Virial Ratio | 2.00303754 | |
| Dispersion correction | -0.024979088 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.11591 | -8.66895 | -0.55304 |
| y | 28.00484 | -27.18446 | 0.82038 |
| z | 30.90225 | -28.08574 | 2.81651 |
| μ [Debye] | 7.58786 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67092072 | Eh |
| Final Single Point Energy | -2050.69589981 | |
| CPCM Dielectric | -0.03813394 | Eh |
| Nuclear Repulsion | 2737.96887686 | Eh |
| Dispersion correction | -0.024979088 | Eh |
Report data
This HTML file
