GENERAL INFO
| Title: | Cypermethrin_theta_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421354 |
| 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 | 1.720720 |
| Cl2 | C14 | 1.719951 |
| O3 | C13 | 1.340601 |
| O3 | C15 | 1.416602 |
| O4 | C13 | 1.206617 |
| O5 | C20 | 1.370094 |
| O5 | C23 | 1.375297 |
| N6 | C17 | 1.149579 |
| C7 | C8 | 1.497167 |
| C7 | C11 | 1.509297 |
| C7 | C9 | 1.518004 |
| C7 | C10 | 1.509829 |
| C8 | C12 | 1.468099 |
| C8 | H29 | 1.083054 |
| C8 | C9 | 1.522782 |
| C9 | C13 | 1.472781 |
| C9 | H30 | 1.084052 |
| C10 | H32 | 1.091233 |
| C10 | H33 | 1.087372 |
| C10 | H31 | 1.091231 |
| C11 | H34 | 1.089089 |
| C11 | H35 | 1.091246 |
| C11 | H36 | 1.090847 |
| C12 | H37 | 1.083268 |
| C12 | C14 | 1.327750 |
| C15 | C16 | 1.514007 |
| C15 | C17 | 1.462899 |
| C15 | H38 | 1.094961 |
| C16 | C18 | 1.385342 |
| C16 | C19 | 1.388193 |
| C18 | H39 | 1.083121 |
| C18 | C20 | 1.387357 |
| C19 | C21 | 1.386159 |
| C19 | H40 | 1.082508 |
| C20 | C22 | 1.385038 |
| C21 | C22 | 1.387630 |
| C21 | H41 | 1.081075 |
| C22 | H42 | 1.082027 |
| C23 | C25 | 1.390100 |
| C23 | C24 | 1.387276 |
| C24 | H43 | 1.082268 |
| C24 | C26 | 1.386477 |
| C25 | C27 | 1.388339 |
| C25 | H44 | 1.082103 |
| C26 | H45 | 1.081387 |
| C26 | C28 | 1.388033 |
| C27 | H46 | 1.082115 |
| C27 | C28 | 1.387309 |
| C28 | H47 | 1.081396 |
Solvation input
| CPCM Dielectric | -0.03748700Eh |
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 | -2050.66936064 | Eh |
| Nuclear Repulsion | 2999.08021464 | Eh |
| Electronic Energy | -5049.74957528 | Eh |
| One Electron Energy | -8773.61077260 | Eh |
| Two Electron Energy | 3723.86119731 | Eh |
| Potential Energy | -4095.15105019 | Eh |
| Kinetic Energy | 2044.48168955 | Eh |
| Virial Ratio | 2.00302652 | |
| Dispersion correction | -0.031578109 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.62054 | 9.27766 | 0.65712 |
| y | -13.12439 | 12.06798 | -1.05641 |
| z | 16.52033 | -14.83512 | 1.68521 |
| μ [Debye] | 5.32429 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66936064 | Eh |
| Final Single Point Energy | -2050.70093875 | |
| CPCM Dielectric | -0.037487 | Eh |
| Nuclear Repulsion | 2999.08021464 | Eh |
| Dispersion correction | -0.031578109 | Eh |
Report data
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