GENERAL INFO
| Title: | Cypermethrin_theta_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421493 |
| 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 | 1.720559 |
| Cl2 | C14 | 1.723734 |
| O3 | C15 | 1.415133 |
| O3 | C13 | 1.340303 |
| O4 | C13 | 1.204746 |
| O5 | C20 | 1.360893 |
| O5 | C23 | 1.369261 |
| N6 | C17 | 1.148443 |
| C7 | C8 | 1.498568 |
| C7 | C11 | 1.510720 |
| C7 | C9 | 1.516947 |
| C7 | C10 | 1.510403 |
| C8 | H29 | 1.083225 |
| C8 | C12 | 1.467255 |
| C8 | C9 | 1.523454 |
| C9 | C13 | 1.473214 |
| C9 | H30 | 1.084076 |
| C10 | H31 | 1.091679 |
| C10 | H33 | 1.087038 |
| C10 | H32 | 1.091846 |
| C11 | H35 | 1.091284 |
| C11 | H36 | 1.089469 |
| C11 | H34 | 1.091555 |
| C12 | C14 | 1.327256 |
| C12 | H37 | 1.083271 |
| C15 | H38 | 1.094946 |
| C15 | C17 | 1.466379 |
| C15 | C16 | 1.512116 |
| C16 | C18 | 1.390460 |
| C16 | C19 | 1.386517 |
| C18 | H39 | 1.083089 |
| C18 | C20 | 1.388293 |
| C19 | H40 | 1.082633 |
| C19 | C21 | 1.387743 |
| C20 | C22 | 1.390640 |
| C21 | H41 | 1.081881 |
| C21 | C22 | 1.383851 |
| C22 | H42 | 1.082791 |
| C23 | C25 | 1.390265 |
| C23 | C24 | 1.387534 |
| C24 | H43 | 1.083134 |
| C24 | C26 | 1.387188 |
| C25 | C27 | 1.387423 |
| C25 | H44 | 1.083009 |
| C26 | H45 | 1.082638 |
| C26 | C28 | 1.387982 |
| C27 | C28 | 1.389101 |
| C27 | H46 | 1.082634 |
| C28 | H47 | 1.082036 |
Solvation input
| CPCM Dielectric | -0.03146088Eh |
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 | -2050.68335225 | Eh |
| Nuclear Repulsion | 2897.01224302 | Eh |
| Electronic Energy | -4947.69559527 | Eh |
| One Electron Energy | -8569.41645769 | Eh |
| Two Electron Energy | 3621.72086242 | Eh |
| Potential Energy | -4095.14948457 | Eh |
| Kinetic Energy | 2044.46613231 | Eh |
| Virial Ratio | 2.00304100 | |
| Dispersion correction | -0.026948950 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.06779 | 13.43014 | 0.36235 |
| y | -11.25031 | 10.29966 | -0.95066 |
| z | -6.80181 | 7.31689 | 0.51508 |
| μ [Debye] | 2.89849 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68335225 | Eh |
| Final Single Point Energy | -2050.7103012 | |
| CPCM Dielectric | -0.03146088 | Eh |
| Nuclear Repulsion | 2897.01224302 | Eh |
| Dispersion correction | -0.026948950 | Eh |
Report data
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