GENERAL INFO
| Title: | Cypermethrin_beta_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457461 |
| 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 | 1.720594 |
| Cl2 | C14 | 1.721144 |
| O3 | C13 | 1.347550 |
| O3 | C15 | 1.416035 |
| O4 | C13 | 1.204804 |
| O5 | C20 | 1.373246 |
| O5 | C23 | 1.374349 |
| N6 | C17 | 1.150383 |
| C7 | C9 | 1.517736 |
| C7 | C10 | 1.507049 |
| C7 | C8 | 1.500515 |
| C7 | C11 | 1.508490 |
| C8 | C9 | 1.513688 |
| C8 | C12 | 1.471708 |
| C8 | H29 | 1.085068 |
| C9 | C13 | 1.470885 |
| C9 | H30 | 1.084160 |
| C10 | H33 | 1.087532 |
| C10 | H32 | 1.091105 |
| C10 | H31 | 1.091313 |
| C11 | H36 | 1.091040 |
| C11 | H34 | 1.089365 |
| C11 | H35 | 1.091260 |
| C12 | C14 | 1.325751 |
| C12 | H37 | 1.083573 |
| C15 | C16 | 1.515409 |
| C15 | C17 | 1.464017 |
| C15 | H38 | 1.095665 |
| C16 | C19 | 1.389922 |
| C16 | C18 | 1.384967 |
| C18 | H39 | 1.083298 |
| C18 | C20 | 1.387639 |
| C19 | H40 | 1.082874 |
| C19 | C21 | 1.385621 |
| C20 | C22 | 1.384459 |
| C21 | C22 | 1.388474 |
| C21 | H41 | 1.081712 |
| C22 | H42 | 1.082256 |
| C23 | C24 | 1.390568 |
| C23 | C25 | 1.388324 |
| C24 | H43 | 1.082446 |
| C24 | C26 | 1.387842 |
| C25 | C27 | 1.387557 |
| C25 | H44 | 1.082671 |
| C26 | C28 | 1.387762 |
| C26 | H45 | 1.082172 |
| C27 | H46 | 1.082093 |
| C27 | C28 | 1.388360 |
| C28 | H47 | 1.081532 |
Solvation input
| CPCM Dielectric | -0.03693064Eh |
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 | -2050.67189600 | Eh |
| Nuclear Repulsion | 2912.88520657 | Eh |
| Electronic Energy | -4963.55710257 | Eh |
| One Electron Energy | -8601.10783400 | Eh |
| Two Electron Energy | 3637.55073143 | Eh |
| Potential Energy | -4095.12446933 | Eh |
| Kinetic Energy | 2044.45257332 | Eh |
| Virial Ratio | 2.00304205 | |
| Dispersion correction | -0.029161415 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.00845 | -12.70324 | -0.69479 |
| y | -11.00618 | 10.21504 | -0.79115 |
| z | 2.15309 | -1.42750 | 0.72559 |
| μ [Debye] | 3.25025 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.671896 | Eh |
| Final Single Point Energy | -2050.70105742 | |
| CPCM Dielectric | -0.03693064 | Eh |
| Nuclear Repulsion | 2912.88520657 | Eh |
| Dispersion correction | -0.029161415 | Eh |
Report data
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