GENERAL INFO
| Title: | Cypermethrin_theta_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421425 |
| 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 | 1.721174 |
| Cl2 | C14 | 1.722091 |
| O3 | C15 | 1.422722 |
| O3 | C13 | 1.340685 |
| O4 | C13 | 1.204077 |
| O5 | C20 | 1.364227 |
| O5 | C23 | 1.371825 |
| N6 | C17 | 1.149149 |
| C7 | C8 | 1.500802 |
| C7 | C10 | 1.508380 |
| C7 | C11 | 1.509421 |
| C7 | C9 | 1.517751 |
| C8 | H29 | 1.084433 |
| C8 | C12 | 1.469616 |
| C8 | C9 | 1.514735 |
| C9 | H30 | 1.084307 |
| C9 | C13 | 1.473428 |
| C10 | H33 | 1.087824 |
| C10 | H32 | 1.091477 |
| C10 | H31 | 1.091695 |
| C11 | H34 | 1.091587 |
| C11 | H36 | 1.089607 |
| C11 | H35 | 1.091319 |
| C12 | H37 | 1.083723 |
| C12 | C14 | 1.326856 |
| C15 | C16 | 1.511354 |
| C15 | H38 | 1.092461 |
| C15 | C17 | 1.467966 |
| C16 | C19 | 1.389743 |
| C16 | C18 | 1.390573 |
| C18 | C20 | 1.387300 |
| C18 | H39 | 1.081546 |
| C19 | C21 | 1.387316 |
| C19 | H40 | 1.082749 |
| C20 | C22 | 1.388381 |
| C21 | C22 | 1.384983 |
| C21 | H41 | 1.081901 |
| C22 | H42 | 1.082671 |
| C23 | C24 | 1.390215 |
| C23 | C25 | 1.386199 |
| C24 | H43 | 1.083047 |
| C24 | C26 | 1.386841 |
| C25 | C27 | 1.388308 |
| C25 | H44 | 1.082806 |
| C26 | H45 | 1.082607 |
| C26 | C28 | 1.389235 |
| C27 | H46 | 1.082332 |
| C27 | C28 | 1.387454 |
| C28 | H47 | 1.081656 |
Solvation input
| CPCM Dielectric | -0.03381745Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68223196 | Eh |
| Nuclear Repulsion | 2881.07599914 | Eh |
| Electronic Energy | -4931.75823109 | Eh |
| One Electron Energy | -8538.04695875 | Eh |
| Two Electron Energy | 3606.28872766 | Eh |
| Potential Energy | -4095.15212499 | Eh |
| Kinetic Energy | 2044.46989304 | Eh |
| Virial Ratio | 2.00303861 | |
| Dispersion correction | -0.027200431 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.92668 | 15.75441 | -0.17228 |
| y | -8.51241 | 7.43471 | -1.07770 |
| z | -1.31195 | 4.05068 | 2.73874 |
| μ [Debye] | 7.49369 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68223196 | Eh |
| Final Single Point Energy | -2050.70943239 | |
| CPCM Dielectric | -0.03381745 | Eh |
| Nuclear Repulsion | 2881.07599914 | Eh |
| Dispersion correction | -0.027200431 | Eh |
Report data
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