GENERAL INFO
| Title: | Cypermethrin_zeta_CONF238_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421069 |
| 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 | 1.719014 |
| Cl2 | C14 | 1.720257 |
| O3 | C13 | 1.343981 |
| O3 | C15 | 1.422526 |
| O4 | C13 | 1.204338 |
| O5 | C23 | 1.369048 |
| O5 | C20 | 1.362169 |
| N6 | C17 | 1.148452 |
| C7 | C9 | 1.524990 |
| C7 | C8 | 1.490233 |
| C7 | C11 | 1.508699 |
| C7 | C10 | 1.508434 |
| C8 | C9 | 1.509125 |
| C8 | C12 | 1.480084 |
| C8 | H29 | 1.087465 |
| C9 | C13 | 1.470316 |
| C9 | H30 | 1.084235 |
| C10 | H31 | 1.091628 |
| C10 | H32 | 1.088065 |
| C10 | H33 | 1.091777 |
| C11 | H36 | 1.090618 |
| C11 | H34 | 1.091880 |
| C11 | H35 | 1.091481 |
| C12 | C14 | 1.325199 |
| C12 | H37 | 1.084162 |
| C15 | C16 | 1.510364 |
| C15 | C17 | 1.464778 |
| C15 | H38 | 1.094953 |
| C16 | C19 | 1.390147 |
| C16 | C18 | 1.385938 |
| C18 | H39 | 1.083088 |
| C18 | C20 | 1.389691 |
| C19 | H40 | 1.083053 |
| C19 | C21 | 1.385548 |
| C20 | C22 | 1.387627 |
| C21 | H41 | 1.081961 |
| C21 | C22 | 1.386647 |
| C22 | H42 | 1.082763 |
| C23 | C25 | 1.387655 |
| C23 | C24 | 1.389850 |
| C24 | H43 | 1.083007 |
| C24 | C26 | 1.387548 |
| C25 | H44 | 1.082895 |
| C25 | C27 | 1.387374 |
| C26 | H45 | 1.082281 |
| C26 | C28 | 1.388328 |
| C27 | C28 | 1.387807 |
| C27 | H46 | 1.082369 |
| C28 | H47 | 1.081958 |
Solvation input
| CPCM Dielectric | -0.03007327Eh |
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 | -2050.68449161 | Eh |
| Nuclear Repulsion | 2771.95502319 | Eh |
| Electronic Energy | -4822.63951480 | Eh |
| One Electron Energy | -8319.43192028 | Eh |
| Two Electron Energy | 3496.79240548 | Eh |
| Potential Energy | -4095.16569513 | Eh |
| Kinetic Energy | 2044.48120352 | Eh |
| Virial Ratio | 2.00303416 | |
| Dispersion correction | -0.025094430 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.96713 | -4.44622 | -1.47909 |
| y | -26.81110 | 26.53860 | -0.27249 |
| z | -22.10349 | 20.24554 | -1.85795 |
| μ [Debye] | 6.07586 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68449161 | Eh |
| Final Single Point Energy | -2050.70958604 | |
| CPCM Dielectric | -0.03007327 | Eh |
| Nuclear Repulsion | 2771.95502319 | Eh |
| Dispersion correction | -0.025094430 | Eh |
Report data
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