GENERAL INFO
| Title: | Cypermethrin_beta_CONF270_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457413 |
| 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 | 1.721186 |
| Cl2 | C14 | 1.722831 |
| O3 | C13 | 1.346777 |
| O3 | C15 | 1.421774 |
| O4 | C13 | 1.205860 |
| O5 | C23 | 1.377532 |
| O5 | C20 | 1.366240 |
| N6 | C17 | 1.150366 |
| C7 | C10 | 1.508787 |
| C7 | C8 | 1.498981 |
| C7 | C9 | 1.515543 |
| C7 | C11 | 1.509769 |
| C8 | C12 | 1.467114 |
| C8 | H29 | 1.084134 |
| C8 | C9 | 1.523119 |
| C9 | C13 | 1.469845 |
| C9 | H30 | 1.083687 |
| C10 | H33 | 1.086626 |
| C10 | H32 | 1.091199 |
| C10 | H31 | 1.091245 |
| C11 | H34 | 1.090977 |
| C11 | H35 | 1.089153 |
| C11 | H36 | 1.091157 |
| C12 | H37 | 1.083366 |
| C12 | C14 | 1.326820 |
| C15 | C16 | 1.506153 |
| C15 | H38 | 1.093697 |
| C15 | C17 | 1.467662 |
| C16 | C19 | 1.387302 |
| C16 | C18 | 1.389670 |
| C18 | H39 | 1.083870 |
| C18 | C20 | 1.386755 |
| C19 | C21 | 1.387401 |
| C19 | H40 | 1.082157 |
| C20 | C22 | 1.391611 |
| C21 | H41 | 1.081546 |
| C21 | C22 | 1.385007 |
| C22 | H42 | 1.082029 |
| C23 | C25 | 1.388763 |
| C23 | C24 | 1.385277 |
| C24 | C26 | 1.388730 |
| C24 | H43 | 1.082479 |
| C25 | C27 | 1.386715 |
| C25 | H44 | 1.083063 |
| C26 | C28 | 1.387549 |
| C26 | H45 | 1.082027 |
| C27 | H46 | 1.081982 |
| C27 | C28 | 1.389387 |
| C28 | H47 | 1.081694 |
Solvation input
| CPCM Dielectric | -0.03752116Eh |
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 | -2050.67354163 | Eh |
| Nuclear Repulsion | 2621.09674316 | Eh |
| Electronic Energy | -4671.77028479 | Eh |
| One Electron Energy | -8017.70271118 | Eh |
| Two Electron Energy | 3345.93242638 | Eh |
| Potential Energy | -4095.12475643 | Eh |
| Kinetic Energy | 2044.45121479 | Eh |
| Virial Ratio | 2.00304352 | |
| Dispersion correction | -0.022003852 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.72049 | -18.63597 | -0.91548 |
| y | 22.48344 | -20.57128 | 1.91216 |
| z | -18.67924 | 19.34426 | 0.66503 |
| μ [Debye] | 5.64755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67354163 | Eh |
| Final Single Point Energy | -2050.69554548 | |
| CPCM Dielectric | -0.03752116 | Eh |
| Nuclear Repulsion | 2621.09674316 | Eh |
| Dispersion correction | -0.022003852 | Eh |
Report data
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