GENERAL INFO
| Title: | Cypermethrin_beta_CONF96_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421844 |
| 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 | 1.721171 |
| Cl2 | C14 | 1.723286 |
| O3 | C15 | 1.421047 |
| O3 | C13 | 1.344565 |
| O4 | C13 | 1.203715 |
| O5 | C20 | 1.360997 |
| O5 | C23 | 1.369163 |
| N6 | C17 | 1.148573 |
| C7 | C10 | 1.508803 |
| C7 | C11 | 1.510299 |
| C7 | C8 | 1.499814 |
| C7 | C9 | 1.513780 |
| C8 | H29 | 1.084171 |
| C8 | C9 | 1.523124 |
| C8 | C12 | 1.466805 |
| C9 | C13 | 1.472002 |
| C9 | H30 | 1.083816 |
| C10 | H33 | 1.087664 |
| C10 | H32 | 1.092288 |
| C10 | H31 | 1.091906 |
| C11 | H34 | 1.091679 |
| C11 | H35 | 1.091419 |
| C11 | H36 | 1.089378 |
| C12 | H37 | 1.083346 |
| C12 | C14 | 1.327235 |
| C15 | C17 | 1.465511 |
| C15 | H38 | 1.095542 |
| C15 | C16 | 1.512419 |
| C16 | C19 | 1.388926 |
| C16 | C18 | 1.386770 |
| C18 | H39 | 1.082837 |
| C18 | C20 | 1.389343 |
| C19 | H40 | 1.082622 |
| C19 | C21 | 1.386251 |
| C20 | C22 | 1.388729 |
| C21 | H41 | 1.081903 |
| C21 | C22 | 1.385695 |
| C22 | H42 | 1.082648 |
| C23 | C25 | 1.389897 |
| C23 | C24 | 1.387530 |
| C24 | H43 | 1.082727 |
| C24 | C26 | 1.387250 |
| C25 | C27 | 1.387450 |
| C25 | H44 | 1.082832 |
| C26 | H45 | 1.082239 |
| C26 | C28 | 1.387737 |
| C27 | H46 | 1.082409 |
| C27 | C28 | 1.388355 |
| C28 | H47 | 1.081994 |
Solvation input
| CPCM Dielectric | -0.03127692Eh |
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 | -2050.68558559 | Eh |
| Nuclear Repulsion | 2734.10661354 | Eh |
| Electronic Energy | -4784.79219912 | Eh |
| One Electron Energy | -8243.61145064 | Eh |
| Two Electron Energy | 3458.81925151 | Eh |
| Potential Energy | -4095.15200295 | Eh |
| Kinetic Energy | 2044.46641736 | Eh |
| Virial Ratio | 2.00304195 | |
| Dispersion correction | -0.023362615 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.45138 | -9.63576 | -1.18438 |
| y | 2.48854 | -3.14014 | -0.65160 |
| z | 27.65875 | -26.78213 | 0.87661 |
| μ [Debye] | 4.09521 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68558559 | Eh |
| Final Single Point Energy | -2050.7089482 | |
| CPCM Dielectric | -0.03127692 | Eh |
| Nuclear Repulsion | 2734.10661354 | Eh |
| Dispersion correction | -0.023362615 | Eh |
Report data
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