GENERAL INFO
| Title: | Cypermethrin_beta_CONF230_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421781 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720854 |
| Cl2 | C14 | 1.721875 |
| O3 | C15 | 1.417464 |
| O3 | C13 | 1.338925 |
| O4 | C13 | 1.206626 |
| O5 | C23 | 1.377904 |
| O5 | C20 | 1.364403 |
| N6 | C17 | 1.149633 |
| C7 | C10 | 1.509394 |
| C7 | C8 | 1.500173 |
| C7 | C11 | 1.509993 |
| C7 | C9 | 1.517148 |
| C8 | C9 | 1.520498 |
| C8 | H29 | 1.083269 |
| C8 | C12 | 1.466971 |
| C9 | H30 | 1.084065 |
| C9 | C13 | 1.472246 |
| C10 | H33 | 1.087408 |
| C10 | H32 | 1.091628 |
| C10 | H31 | 1.091795 |
| C11 | H35 | 1.089095 |
| C11 | H34 | 1.091164 |
| C11 | H36 | 1.091327 |
| C12 | C14 | 1.326632 |
| C12 | H37 | 1.082726 |
| C15 | C17 | 1.464325 |
| C15 | H38 | 1.095362 |
| C15 | C16 | 1.513801 |
| C16 | C19 | 1.386062 |
| C16 | C18 | 1.388983 |
| C18 | C20 | 1.388195 |
| C18 | H39 | 1.081280 |
| C19 | C21 | 1.388624 |
| C19 | H40 | 1.082527 |
| C20 | C22 | 1.391179 |
| C21 | C22 | 1.383626 |
| C21 | H41 | 1.081482 |
| C22 | H42 | 1.082579 |
| C23 | C25 | 1.385478 |
| C23 | C24 | 1.388367 |
| C24 | C26 | 1.386642 |
| C24 | H43 | 1.082692 |
| C25 | H44 | 1.082449 |
| C25 | C27 | 1.388455 |
| C26 | C28 | 1.389393 |
| C26 | H45 | 1.082014 |
| C27 | C28 | 1.387329 |
| C27 | H46 | 1.081880 |
| C28 | H47 | 1.081429 |
Solvation input
| CPCM Dielectric | -0.03877441Eh |
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 | -2050.67070232 | Eh |
| Nuclear Repulsion | 2828.12770923 | Eh |
| Electronic Energy | -4878.79841155 | Eh |
| One Electron Energy | -8431.20908744 | Eh |
| Two Electron Energy | 3552.41067590 | Eh |
| Potential Energy | -4095.13495050 | Eh |
| Kinetic Energy | 2044.46424818 | Eh |
| Virial Ratio | 2.00303574 | |
| Dispersion correction | -0.027438188 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.03239 | -7.91815 | -0.88576 |
| y | 28.59091 | -27.96746 | 0.62345 |
| z | 20.62492 | -19.03172 | 1.59321 |
| μ [Debye] | 4.89689 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67070232 | Eh |
| Final Single Point Energy | -2050.6981405 | |
| CPCM Dielectric | -0.03877441 | Eh |
| Nuclear Repulsion | 2828.12770923 | Eh |
| Dispersion correction | -0.027438188 | Eh |
Report data
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