GENERAL INFO
| Title: | Cypermethrin_theta_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421477 |
| 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 | 1.720936 |
| Cl2 | C14 | 1.723801 |
| O3 | C13 | 1.339929 |
| O3 | C15 | 1.416301 |
| O4 | C13 | 1.204228 |
| O5 | C20 | 1.359826 |
| O5 | C23 | 1.370468 |
| N6 | C17 | 1.148605 |
| C7 | C10 | 1.510695 |
| C7 | C8 | 1.498210 |
| C7 | C11 | 1.511127 |
| C7 | C9 | 1.516596 |
| C8 | C12 | 1.467792 |
| C8 | H29 | 1.083406 |
| C8 | C9 | 1.525443 |
| C9 | H30 | 1.083962 |
| C9 | C13 | 1.472980 |
| C10 | H32 | 1.091619 |
| C10 | H33 | 1.086765 |
| C10 | H31 | 1.091579 |
| C11 | H34 | 1.091364 |
| C11 | H35 | 1.089539 |
| C11 | H36 | 1.091619 |
| C12 | C14 | 1.327468 |
| C12 | H37 | 1.083464 |
| C15 | C16 | 1.511096 |
| C15 | C17 | 1.465891 |
| C15 | H38 | 1.094647 |
| C16 | C18 | 1.391203 |
| C16 | C19 | 1.385806 |
| C18 | C20 | 1.387734 |
| C18 | H39 | 1.082964 |
| C19 | C21 | 1.388551 |
| C19 | H40 | 1.082540 |
| C20 | C22 | 1.392000 |
| C21 | H41 | 1.081970 |
| C21 | C22 | 1.382826 |
| C22 | H42 | 1.082814 |
| C23 | C24 | 1.386862 |
| C23 | C25 | 1.389425 |
| C24 | H43 | 1.082836 |
| C24 | C26 | 1.388247 |
| C25 | H44 | 1.083007 |
| C25 | C27 | 1.387336 |
| C26 | H45 | 1.082327 |
| C26 | C28 | 1.387659 |
| C27 | C28 | 1.388848 |
| C27 | H46 | 1.082405 |
| C28 | H47 | 1.082067 |
Solvation input
| CPCM Dielectric | -0.03132067Eh |
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 | -2050.68350471 | Eh |
| Nuclear Repulsion | 2890.48138483 | Eh |
| Electronic Energy | -4941.16488954 | Eh |
| One Electron Energy | -8556.32396193 | Eh |
| Two Electron Energy | 3615.15907239 | Eh |
| Potential Energy | -4095.15112709 | Eh |
| Kinetic Energy | 2044.46762238 | Eh |
| Virial Ratio | 2.00304034 | |
| Dispersion correction | -0.026701726 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.12111 | 12.62689 | 0.50578 |
| y | -11.24929 | 10.35253 | -0.89676 |
| z | -10.59590 | 10.94039 | 0.34448 |
| μ [Debye] | 2.75954 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68350471 | Eh |
| Final Single Point Energy | -2050.71020644 | |
| CPCM Dielectric | -0.03132067 | Eh |
| Nuclear Repulsion | 2890.48138483 | Eh |
| Dispersion correction | -0.026701726 | Eh |
Report data
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