GENERAL INFO
| Title: | Cypermethrin_beta_CONF43_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421729 |
| 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 | 1.721474 |
| Cl2 | C14 | 1.722922 |
| O3 | C15 | 1.418357 |
| O3 | C13 | 1.340004 |
| O4 | C13 | 1.207016 |
| O5 | C23 | 1.375427 |
| O5 | C20 | 1.370059 |
| N6 | C17 | 1.150168 |
| C7 | C11 | 1.510861 |
| C7 | C9 | 1.517824 |
| C7 | C8 | 1.499654 |
| C7 | C10 | 1.509658 |
| C8 | H29 | 1.083275 |
| C8 | C12 | 1.467438 |
| C8 | C9 | 1.522953 |
| C9 | H30 | 1.083940 |
| C9 | C13 | 1.473419 |
| C10 | H33 | 1.086831 |
| C10 | H31 | 1.092318 |
| C10 | H32 | 1.091308 |
| C11 | H34 | 1.091303 |
| C11 | H35 | 1.090618 |
| C11 | H36 | 1.089108 |
| C12 | H37 | 1.083327 |
| C12 | C14 | 1.327059 |
| C15 | C16 | 1.513626 |
| C15 | C17 | 1.464006 |
| C15 | H38 | 1.095498 |
| C16 | C19 | 1.388596 |
| C16 | C18 | 1.385073 |
| C18 | H39 | 1.082741 |
| C18 | C20 | 1.387505 |
| C19 | H40 | 1.082598 |
| C19 | C21 | 1.386591 |
| C20 | C22 | 1.386206 |
| C21 | C22 | 1.387475 |
| C21 | H41 | 1.081540 |
| C22 | H42 | 1.082237 |
| C23 | C24 | 1.387037 |
| C23 | C25 | 1.391158 |
| C24 | H43 | 1.082565 |
| C24 | C26 | 1.388220 |
| C25 | H44 | 1.082638 |
| C25 | C27 | 1.387121 |
| C26 | C28 | 1.387766 |
| C26 | H45 | 1.082071 |
| C27 | C28 | 1.388979 |
| C27 | H46 | 1.082198 |
| C28 | H47 | 1.081712 |
Solvation input
| CPCM Dielectric | -0.03815096Eh |
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 | -2050.66988557 | Eh |
| Nuclear Repulsion | 2857.05786333 | Eh |
| Electronic Energy | -4907.72774890 | Eh |
| One Electron Energy | -8488.84382106 | Eh |
| Two Electron Energy | 3581.11607216 | Eh |
| Potential Energy | -4095.11459462 | Eh |
| Kinetic Energy | 2044.44470905 | Eh |
| Virial Ratio | 2.00304492 | |
| Dispersion correction | -0.029070150 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.58027 | -5.58764 | -1.00737 |
| y | 34.39207 | -33.41001 | 0.98206 |
| z | 11.59497 | -10.15761 | 1.43737 |
| μ [Debye] | 5.11229 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66988557 | Eh |
| Final Single Point Energy | -2050.69895572 | |
| CPCM Dielectric | -0.03815096 | Eh |
| Nuclear Repulsion | 2857.05786333 | Eh |
| Dispersion correction | -0.029070150 | Eh |
Report data
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