GENERAL INFO
| Title: | Cypermethrin_theta_CONF51_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421327 |
| 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 | 1.721600 |
| Cl2 | C14 | 1.722803 |
| O3 | C13 | 1.343971 |
| O3 | C15 | 1.423526 |
| O4 | C13 | 1.205469 |
| O5 | C23 | 1.374069 |
| O5 | C20 | 1.366735 |
| N6 | C17 | 1.149961 |
| C7 | C9 | 1.518218 |
| C7 | C8 | 1.501208 |
| C7 | C11 | 1.508648 |
| C7 | C10 | 1.508623 |
| C8 | C9 | 1.514168 |
| C8 | H29 | 1.083817 |
| C8 | C12 | 1.467258 |
| C9 | C13 | 1.471210 |
| C9 | H30 | 1.083917 |
| C10 | H32 | 1.091409 |
| C10 | H33 | 1.088174 |
| C10 | H31 | 1.091757 |
| C11 | H36 | 1.089084 |
| C11 | H34 | 1.091359 |
| C11 | H35 | 1.091128 |
| C12 | H37 | 1.083330 |
| C12 | C14 | 1.326874 |
| C15 | C16 | 1.511037 |
| C15 | H38 | 1.094748 |
| C15 | C17 | 1.463362 |
| C16 | C18 | 1.385977 |
| C16 | C19 | 1.389690 |
| C18 | H39 | 1.082889 |
| C18 | C20 | 1.389200 |
| C19 | H40 | 1.082795 |
| C19 | C21 | 1.385746 |
| C20 | C22 | 1.387718 |
| C21 | H41 | 1.081552 |
| C21 | C22 | 1.386828 |
| C22 | H42 | 1.082328 |
| C23 | C24 | 1.387175 |
| C23 | C25 | 1.389596 |
| C24 | H43 | 1.082268 |
| C24 | C26 | 1.387666 |
| C25 | H44 | 1.082698 |
| C25 | C27 | 1.387665 |
| C26 | C28 | 1.387666 |
| C26 | H45 | 1.081888 |
| C27 | H46 | 1.081917 |
| C27 | C28 | 1.388529 |
| C28 | H47 | 1.081589 |
Solvation input
| CPCM Dielectric | -0.03670061Eh |
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 | -2050.67266346 | Eh |
| Nuclear Repulsion | 2734.26155216 | Eh |
| Electronic Energy | -4784.93421562 | Eh |
| One Electron Energy | -8243.83415238 | Eh |
| Two Electron Energy | 3458.89993675 | Eh |
| Potential Energy | -4095.13165880 | Eh |
| Kinetic Energy | 2044.45899534 | Eh |
| Virial Ratio | 2.00303927 | |
| Dispersion correction | -0.024230542 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.98155 | 16.53055 | 0.54900 |
| y | 22.02118 | -22.07946 | -0.05829 |
| z | -15.62372 | 14.11229 | -1.51143 |
| μ [Debye] | 4.09003 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67266346 | Eh |
| Final Single Point Energy | -2050.696894 | |
| CPCM Dielectric | -0.03670061 | Eh |
| Nuclear Repulsion | 2734.26155216 | Eh |
| Dispersion correction | -0.024230542 | Eh |
Report data
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