GENERAL INFO
| Title: | Cypermethrin_beta_CONF145_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421819 |
| 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 | 1.722079 |
| Cl2 | C14 | 1.723108 |
| O3 | C13 | 1.342872 |
| O3 | C15 | 1.424344 |
| O4 | C13 | 1.204697 |
| O5 | C23 | 1.375842 |
| O5 | C20 | 1.366395 |
| N6 | C17 | 1.149910 |
| C7 | C10 | 1.507938 |
| C7 | C11 | 1.508275 |
| C7 | C8 | 1.505664 |
| C7 | C9 | 1.515141 |
| C8 | H29 | 1.084109 |
| C8 | C9 | 1.509926 |
| C8 | C12 | 1.467850 |
| C9 | H30 | 1.084739 |
| C9 | C13 | 1.473925 |
| C10 | H32 | 1.091357 |
| C10 | H33 | 1.089138 |
| C10 | H31 | 1.091727 |
| C11 | H36 | 1.088761 |
| C11 | H35 | 1.091218 |
| C11 | H34 | 1.091375 |
| C12 | H37 | 1.083573 |
| C12 | C14 | 1.326937 |
| C15 | H38 | 1.094448 |
| C15 | C17 | 1.463928 |
| C15 | C16 | 1.508340 |
| C16 | C19 | 1.386014 |
| C16 | C18 | 1.390889 |
| C18 | C20 | 1.386213 |
| C18 | H39 | 1.084117 |
| C19 | C21 | 1.388822 |
| C19 | H40 | 1.082052 |
| C20 | C22 | 1.390540 |
| C21 | C22 | 1.384129 |
| C21 | H41 | 1.081580 |
| C22 | H42 | 1.082524 |
| C23 | C24 | 1.389401 |
| C23 | C25 | 1.385970 |
| C24 | H43 | 1.082947 |
| C24 | C26 | 1.387136 |
| C25 | H44 | 1.082540 |
| C25 | C27 | 1.388469 |
| C26 | C28 | 1.389268 |
| C26 | H45 | 1.082100 |
| C27 | H46 | 1.082077 |
| C27 | C28 | 1.387701 |
| C28 | H47 | 1.081705 |
Solvation input
| CPCM Dielectric | -0.03720029Eh |
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 | -2050.67270241 | Eh |
| Nuclear Repulsion | 2755.22103301 | Eh |
| Electronic Energy | -4805.89373542 | Eh |
| One Electron Energy | -8285.56264545 | Eh |
| Two Electron Energy | 3479.66891003 | Eh |
| Potential Energy | -4095.12463163 | Eh |
| Kinetic Energy | 2044.45192922 | Eh |
| Virial Ratio | 2.00304276 | |
| Dispersion correction | -0.023634198 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.05959 | -13.02668 | -0.96709 |
| y | 2.53327 | -2.68794 | -0.15467 |
| z | -20.06047 | 19.91533 | -0.14514 |
| μ [Debye] | 2.51658 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67270241 | Eh |
| Final Single Point Energy | -2050.69633661 | |
| CPCM Dielectric | -0.03720029 | Eh |
| Nuclear Repulsion | 2755.22103301 | Eh |
| Dispersion correction | -0.023634198 | Eh |
Report data
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