GENERAL INFO
| Title: | Cypermethrin_beta_CONF67_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457477 |
| 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 | 1.720837 |
| Cl2 | C14 | 1.722329 |
| O3 | C13 | 1.343959 |
| O3 | C15 | 1.427111 |
| O4 | C13 | 1.205781 |
| O5 | C23 | 1.373340 |
| O5 | C20 | 1.367475 |
| N6 | C17 | 1.149837 |
| C7 | C8 | 1.498812 |
| C7 | C10 | 1.508137 |
| C7 | C11 | 1.509611 |
| C7 | C9 | 1.515916 |
| C8 | H29 | 1.084133 |
| C8 | C9 | 1.522286 |
| C8 | C12 | 1.466741 |
| C9 | H30 | 1.083618 |
| C9 | C13 | 1.470824 |
| C10 | H33 | 1.090994 |
| C10 | H32 | 1.091114 |
| C10 | H31 | 1.086839 |
| C11 | H34 | 1.091143 |
| C11 | H36 | 1.088903 |
| C11 | H35 | 1.090803 |
| C12 | H37 | 1.083071 |
| C12 | C14 | 1.326832 |
| C15 | C17 | 1.462434 |
| C15 | H38 | 1.094531 |
| C15 | C16 | 1.509578 |
| C16 | C18 | 1.386843 |
| C16 | C19 | 1.390296 |
| C18 | C20 | 1.388244 |
| C18 | H39 | 1.082610 |
| C19 | H40 | 1.083137 |
| C19 | C21 | 1.385752 |
| C20 | C22 | 1.387572 |
| C21 | C22 | 1.386911 |
| C21 | H41 | 1.081541 |
| C22 | H42 | 1.082424 |
| C23 | C24 | 1.388400 |
| C23 | C25 | 1.390057 |
| C24 | H43 | 1.082665 |
| C24 | C26 | 1.387055 |
| C25 | C27 | 1.388354 |
| C25 | H44 | 1.082495 |
| C26 | H45 | 1.082047 |
| C26 | C28 | 1.388406 |
| C27 | C28 | 1.388469 |
| C27 | H46 | 1.082137 |
| C28 | H47 | 1.081663 |
Solvation input
| CPCM Dielectric | -0.03550330Eh |
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 | -2050.67218763 | Eh |
| Nuclear Repulsion | 2776.40700958 | Eh |
| Electronic Energy | -4827.07919721 | Eh |
| One Electron Energy | -8328.30045229 | Eh |
| Two Electron Energy | 3501.22125508 | Eh |
| Potential Energy | -4095.12530388 | Eh |
| Kinetic Energy | 2044.45311625 | Eh |
| Virial Ratio | 2.00304192 | |
| Dispersion correction | -0.023962729 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.30081 | -9.50898 | -1.20817 |
| y | -2.72979 | 2.01979 | -0.70999 |
| z | 23.43210 | -22.93919 | 0.49291 |
| μ [Debye] | 3.77586 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67218763 | Eh |
| Final Single Point Energy | -2050.69615036 | |
| CPCM Dielectric | -0.0355033 | Eh |
| Nuclear Repulsion | 2776.40700958 | Eh |
| Dispersion correction | -0.023962729 | Eh |
Report data
This HTML file
