GENERAL INFO
| Title: | Cypermethrin_theta_CONF37_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421341 |
| 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 | 1.722083 |
| Cl2 | C14 | 1.722514 |
| O3 | C13 | 1.344291 |
| O3 | C15 | 1.421906 |
| O4 | C13 | 1.205535 |
| O5 | C23 | 1.375089 |
| O5 | C20 | 1.368336 |
| N6 | C17 | 1.150185 |
| C7 | C8 | 1.499770 |
| C7 | C9 | 1.517401 |
| C7 | C11 | 1.509395 |
| C7 | C10 | 1.507991 |
| C8 | H29 | 1.083967 |
| C8 | C12 | 1.467030 |
| C8 | C9 | 1.517107 |
| C9 | H30 | 1.083761 |
| C9 | C13 | 1.471236 |
| C10 | H33 | 1.090849 |
| C10 | H31 | 1.091087 |
| C10 | H32 | 1.087477 |
| C11 | H35 | 1.091218 |
| C11 | H36 | 1.091362 |
| C11 | H34 | 1.089000 |
| C12 | C14 | 1.326803 |
| C12 | H37 | 1.083373 |
| C15 | C17 | 1.463832 |
| C15 | H38 | 1.094785 |
| C15 | C16 | 1.510684 |
| C16 | C19 | 1.386740 |
| C16 | C18 | 1.389275 |
| C18 | H39 | 1.083586 |
| C18 | C20 | 1.387386 |
| C19 | H40 | 1.082383 |
| C19 | C21 | 1.387231 |
| C20 | C22 | 1.389020 |
| C21 | H41 | 1.081545 |
| C21 | C22 | 1.385258 |
| C22 | H42 | 1.082357 |
| C23 | C24 | 1.388878 |
| C23 | C25 | 1.386363 |
| C24 | C26 | 1.387029 |
| C24 | H43 | 1.082970 |
| C25 | H44 | 1.082590 |
| C25 | C27 | 1.388378 |
| C26 | C28 | 1.388991 |
| C26 | H45 | 1.082523 |
| C27 | H46 | 1.082003 |
| C27 | C28 | 1.387796 |
| C28 | H47 | 1.081687 |
Solvation input
| CPCM Dielectric | -0.03843161Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67306750 | Eh |
| Nuclear Repulsion | 2781.80013780 | Eh |
| Electronic Energy | -4832.47320530 | Eh |
| One Electron Energy | -8338.48108185 | Eh |
| Two Electron Energy | 3506.00787655 | Eh |
| Potential Energy | -4095.13168062 | Eh |
| Kinetic Energy | 2044.45861312 | Eh |
| Virial Ratio | 2.00303966 | |
| Dispersion correction | -0.025900416 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.63532 | 1.86104 | 1.22573 |
| y | 33.58037 | -33.10070 | 0.47966 |
| z | 12.85027 | -11.63647 | 1.21380 |
| μ [Debye] | 4.55102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6730675 | Eh |
| Final Single Point Energy | -2050.69896791 | |
| CPCM Dielectric | -0.03843161 | Eh |
| Nuclear Repulsion | 2781.8001378 | Eh |
| Dispersion correction | -0.025900416 | Eh |
Report data
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