GENERAL INFO
| Title: | Cypermethrin_beta_CONF137_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457357 |
| 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 | 1.721565 |
| Cl2 | C14 | 1.722582 |
| O3 | C15 | 1.420935 |
| O3 | C13 | 1.346595 |
| O4 | C13 | 1.205873 |
| O5 | C20 | 1.369184 |
| O5 | C23 | 1.374542 |
| N6 | C17 | 1.150481 |
| C7 | C11 | 1.510026 |
| C7 | C9 | 1.515605 |
| C7 | C8 | 1.498592 |
| C7 | C10 | 1.509374 |
| C8 | C12 | 1.466558 |
| C8 | H29 | 1.083987 |
| C8 | C9 | 1.523570 |
| C9 | C13 | 1.469750 |
| C9 | H30 | 1.083627 |
| C10 | H31 | 1.086979 |
| C10 | H33 | 1.090990 |
| C10 | H32 | 1.090949 |
| C11 | H35 | 1.090897 |
| C11 | H36 | 1.089060 |
| C11 | H34 | 1.091086 |
| C12 | C14 | 1.326720 |
| C12 | H37 | 1.083355 |
| C15 | H38 | 1.093938 |
| C15 | C17 | 1.467660 |
| C15 | C16 | 1.506681 |
| C16 | C18 | 1.389826 |
| C16 | C19 | 1.387604 |
| C18 | H39 | 1.084261 |
| C18 | C20 | 1.386635 |
| C19 | C21 | 1.387820 |
| C19 | H40 | 1.082193 |
| C20 | C22 | 1.388862 |
| C21 | H41 | 1.081502 |
| C21 | C22 | 1.384836 |
| C22 | H42 | 1.082378 |
| C23 | C24 | 1.389455 |
| C23 | C25 | 1.387114 |
| C24 | H43 | 1.082682 |
| C24 | C26 | 1.387462 |
| C25 | H44 | 1.082591 |
| C25 | C27 | 1.387791 |
| C26 | C28 | 1.388615 |
| C26 | H45 | 1.082093 |
| C27 | H46 | 1.082030 |
| C27 | C28 | 1.387935 |
| C28 | H47 | 1.081662 |
Solvation input
| CPCM Dielectric | -0.03836120Eh |
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 | -2050.67370079 | Eh |
| Nuclear Repulsion | 2673.97482987 | Eh |
| Electronic Energy | -4724.64853066 | Eh |
| One Electron Energy | -8123.46649375 | Eh |
| Two Electron Energy | 3398.81796309 | Eh |
| Potential Energy | -4095.12448337 | Eh |
| Kinetic Energy | 2044.45078259 | Eh |
| Virial Ratio | 2.00304381 | |
| Dispersion correction | -0.022452718 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.93703 | -3.73122 | -0.79419 |
| y | 27.80019 | -26.81125 | 0.98894 |
| z | -22.20485 | 23.30339 | 1.09854 |
| μ [Debye] | 4.26502 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67370079 | Eh |
| Final Single Point Energy | -2050.69615351 | |
| CPCM Dielectric | -0.0383612 | Eh |
| Nuclear Repulsion | 2673.97482987 | Eh |
| Dispersion correction | -0.022452718 | Eh |
Report data
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