GENERAL INFO
| Title: | Cypermethrin_theta_CONF79_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421302 |
| 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 | 1.721410 |
| Cl2 | C14 | 1.722802 |
| O3 | C15 | 1.420422 |
| O3 | C13 | 1.345163 |
| O4 | C13 | 1.204986 |
| O5 | C20 | 1.367904 |
| O5 | C23 | 1.375596 |
| N6 | C17 | 1.150442 |
| C7 | C8 | 1.502790 |
| C7 | C9 | 1.518169 |
| C7 | C10 | 1.508895 |
| C7 | C11 | 1.508602 |
| C8 | C12 | 1.467959 |
| C8 | H29 | 1.083990 |
| C8 | C9 | 1.512227 |
| C9 | H30 | 1.084181 |
| C9 | C13 | 1.470788 |
| C10 | H32 | 1.091849 |
| C10 | H31 | 1.087659 |
| C10 | H33 | 1.090909 |
| C11 | H35 | 1.091306 |
| C11 | H36 | 1.090930 |
| C11 | H34 | 1.088891 |
| C12 | C14 | 1.326624 |
| C12 | H37 | 1.083410 |
| C15 | H38 | 1.095104 |
| C15 | C17 | 1.463353 |
| C15 | C16 | 1.511650 |
| C16 | C18 | 1.389332 |
| C16 | C19 | 1.386412 |
| C18 | C20 | 1.385730 |
| C18 | H39 | 1.083508 |
| C19 | H40 | 1.082177 |
| C19 | C21 | 1.388217 |
| C20 | C22 | 1.390810 |
| C21 | C22 | 1.385374 |
| C21 | H41 | 1.081586 |
| C22 | H42 | 1.082309 |
| C23 | C25 | 1.389301 |
| C23 | C24 | 1.386584 |
| C24 | H43 | 1.082652 |
| C24 | C26 | 1.388465 |
| C25 | C27 | 1.387165 |
| C25 | H44 | 1.083118 |
| C26 | C28 | 1.387870 |
| C26 | H45 | 1.082253 |
| C27 | C28 | 1.389409 |
| C27 | H46 | 1.082093 |
| C28 | H47 | 1.081729 |
Solvation input
| CPCM Dielectric | -0.03705611Eh |
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 | -2050.67255356 | Eh |
| Nuclear Repulsion | 2696.11240568 | Eh |
| Electronic Energy | -4746.78495924 | Eh |
| One Electron Energy | -8167.66081570 | Eh |
| Two Electron Energy | 3420.87585647 | Eh |
| Potential Energy | -4095.12781772 | Eh |
| Kinetic Energy | 2044.45526416 | Eh |
| Virial Ratio | 2.00304105 | |
| Dispersion correction | -0.024065071 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.67788 | 1.50747 | 0.82959 |
| y | 42.77500 | -41.45537 | 1.31964 |
| z | 6.96235 | -5.96359 | 0.99876 |
| μ [Debye] | 4.70554 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67255356 | Eh |
| Final Single Point Energy | -2050.69661863 | |
| CPCM Dielectric | -0.03705611 | Eh |
| Nuclear Repulsion | 2696.11240568 | Eh |
| Dispersion correction | -0.024065071 | Eh |
Report data
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