GENERAL INFO
| Title: | Cypermethrin_beta_CONF80_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457488 |
| 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 | 1.721266 |
| Cl2 | C14 | 1.722624 |
| O3 | C15 | 1.423368 |
| O3 | C13 | 1.344652 |
| O4 | C13 | 1.205723 |
| O5 | C20 | 1.368000 |
| O5 | C23 | 1.374028 |
| N6 | C17 | 1.150285 |
| C7 | C9 | 1.515421 |
| C7 | C10 | 1.508422 |
| C7 | C11 | 1.509564 |
| C7 | C8 | 1.499471 |
| C8 | C9 | 1.520771 |
| C8 | H29 | 1.084183 |
| C8 | C12 | 1.467100 |
| C9 | H30 | 1.083808 |
| C9 | C13 | 1.471226 |
| C10 | H33 | 1.090973 |
| C10 | H32 | 1.091106 |
| C10 | H31 | 1.086903 |
| C11 | H34 | 1.091221 |
| C11 | H36 | 1.088884 |
| C11 | H35 | 1.090921 |
| C12 | H37 | 1.083400 |
| C12 | C14 | 1.326861 |
| C15 | C17 | 1.463408 |
| C15 | H38 | 1.094874 |
| C15 | C16 | 1.510573 |
| C16 | C18 | 1.385439 |
| C16 | C19 | 1.390010 |
| C18 | H39 | 1.082984 |
| C18 | C20 | 1.388654 |
| C19 | H40 | 1.082779 |
| C19 | C21 | 1.385611 |
| C20 | C22 | 1.386921 |
| C21 | H41 | 1.081559 |
| C21 | C22 | 1.387270 |
| C22 | H42 | 1.082387 |
| C23 | C25 | 1.389809 |
| C23 | C24 | 1.387319 |
| C24 | H43 | 1.082644 |
| C24 | C26 | 1.387546 |
| C25 | C27 | 1.387545 |
| C25 | H44 | 1.082852 |
| C26 | H45 | 1.082075 |
| C26 | C28 | 1.387971 |
| C27 | C28 | 1.388506 |
| C27 | H46 | 1.082117 |
| C28 | H47 | 1.081683 |
Solvation input
| CPCM Dielectric | -0.03676779Eh |
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 | -2050.67228820 | Eh |
| Nuclear Repulsion | 2746.74502501 | Eh |
| Electronic Energy | -4797.41731321 | Eh |
| One Electron Energy | -8268.96869778 | Eh |
| Two Electron Energy | 3471.55138457 | Eh |
| Potential Energy | -4095.12900351 | Eh |
| Kinetic Energy | 2044.45671531 | Eh |
| Virial Ratio | 2.00304021 | |
| Dispersion correction | -0.023609922 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.09914 | -10.29984 | -1.20069 |
| y | 1.19607 | -1.94643 | -0.75036 |
| z | 25.82604 | -25.08915 | 0.73689 |
| μ [Debye] | 4.05710 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6722882 | Eh |
| Final Single Point Energy | -2050.69589812 | |
| CPCM Dielectric | -0.03676779 | Eh |
| Nuclear Repulsion | 2746.74502501 | Eh |
| Dispersion correction | -0.023609922 | Eh |
Report data
This HTML file
