GENERAL INFO
| Title: | Cypermethrin_theta_CONF108_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421376 |
| 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 | 1.721130 |
| Cl2 | C14 | 1.722549 |
| O3 | C15 | 1.417504 |
| O3 | C13 | 1.345954 |
| O4 | C13 | 1.204935 |
| O5 | C20 | 1.368396 |
| O5 | C23 | 1.374037 |
| N6 | C17 | 1.150116 |
| C7 | C8 | 1.499362 |
| C7 | C9 | 1.517972 |
| C7 | C10 | 1.509002 |
| C7 | C11 | 1.509240 |
| C8 | C12 | 1.467366 |
| C8 | H29 | 1.083973 |
| C8 | C9 | 1.518837 |
| C9 | H30 | 1.083725 |
| C9 | C13 | 1.470198 |
| C10 | H33 | 1.091224 |
| C10 | H31 | 1.087163 |
| C10 | H32 | 1.091600 |
| C11 | H36 | 1.089080 |
| C11 | H35 | 1.090952 |
| C11 | H34 | 1.091237 |
| C12 | H37 | 1.083438 |
| C12 | C14 | 1.327022 |
| C15 | C17 | 1.463803 |
| C15 | C16 | 1.513680 |
| C15 | H38 | 1.095015 |
| C16 | C19 | 1.389601 |
| C16 | C18 | 1.387127 |
| C18 | C20 | 1.389003 |
| C18 | H39 | 1.083774 |
| C19 | H40 | 1.081756 |
| C19 | C21 | 1.386592 |
| C20 | C22 | 1.387044 |
| C21 | H41 | 1.081633 |
| C21 | C22 | 1.386430 |
| C22 | H42 | 1.082363 |
| C23 | C25 | 1.389537 |
| C23 | C24 | 1.387856 |
| C24 | C26 | 1.387517 |
| C24 | H43 | 1.082707 |
| C25 | C27 | 1.387868 |
| C25 | H44 | 1.082630 |
| C26 | C28 | 1.388314 |
| C26 | H45 | 1.082123 |
| C27 | C28 | 1.388640 |
| C27 | H46 | 1.082178 |
| C28 | H47 | 1.081695 |
Solvation input
| CPCM Dielectric | -0.03745687Eh |
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 | -2050.67265584 | Eh |
| Nuclear Repulsion | 2665.13807499 | Eh |
| Electronic Energy | -4715.81073083 | Eh |
| One Electron Energy | -8105.56197777 | Eh |
| Two Electron Energy | 3389.75124693 | Eh |
| Potential Energy | -4095.11640926 | Eh |
| Kinetic Energy | 2044.44375342 | Eh |
| Virial Ratio | 2.00304675 | |
| Dispersion correction | -0.023232085 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.39162 | 23.51105 | -0.88058 |
| y | 26.68741 | -26.91084 | -0.22343 |
| z | -8.74737 | 7.39616 | -1.35121 |
| μ [Debye] | 4.13860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67265584 | Eh |
| Final Single Point Energy | -2050.69588792 | |
| CPCM Dielectric | -0.03745687 | Eh |
| Nuclear Repulsion | 2665.13807499 | Eh |
| Dispersion correction | -0.023232085 | Eh |
Report data
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