GENERAL INFO
| Title: | Cypermethrin_zeta_CONF110_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420960 |
| 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 | 1.720811 |
| Cl2 | C14 | 1.719606 |
| O3 | C15 | 1.425107 |
| O3 | C13 | 1.346925 |
| O4 | C13 | 1.206135 |
| O5 | C20 | 1.370476 |
| O5 | C23 | 1.377205 |
| N6 | C17 | 1.150485 |
| C7 | C8 | 1.485813 |
| C7 | C10 | 1.508439 |
| C7 | C11 | 1.509586 |
| C7 | C9 | 1.521058 |
| C8 | C12 | 1.477973 |
| C8 | H29 | 1.088179 |
| C8 | C9 | 1.521606 |
| C9 | H30 | 1.083549 |
| C9 | C13 | 1.466524 |
| C10 | H33 | 1.087104 |
| C10 | H32 | 1.091359 |
| C10 | H31 | 1.091113 |
| C11 | H35 | 1.090829 |
| C11 | H36 | 1.090287 |
| C11 | H34 | 1.091361 |
| C12 | H37 | 1.083794 |
| C12 | C14 | 1.325772 |
| C15 | C16 | 1.509413 |
| C15 | H38 | 1.091941 |
| C15 | C17 | 1.465771 |
| C16 | C18 | 1.387329 |
| C16 | C19 | 1.391022 |
| C18 | C20 | 1.387988 |
| C18 | H39 | 1.082216 |
| C19 | C21 | 1.385753 |
| C19 | H40 | 1.082687 |
| C20 | C22 | 1.386596 |
| C21 | H41 | 1.081754 |
| C21 | C22 | 1.387567 |
| C22 | H42 | 1.082463 |
| C23 | C25 | 1.386828 |
| C23 | C24 | 1.390493 |
| C24 | H43 | 1.083364 |
| C24 | C26 | 1.386606 |
| C25 | H44 | 1.082980 |
| C25 | C27 | 1.388987 |
| C26 | H45 | 1.082748 |
| C26 | C28 | 1.389850 |
| C27 | H46 | 1.082523 |
| C27 | C28 | 1.388473 |
| C28 | H47 | 1.081850 |
Solvation input
| CPCM Dielectric | -0.03894086Eh |
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 | -2050.66764742 | Eh |
| Nuclear Repulsion | 2993.54172491 | Eh |
| Electronic Energy | -5044.20937233 | Eh |
| One Electron Energy | -8763.55137823 | Eh |
| Two Electron Energy | 3719.34200590 | Eh |
| Potential Energy | -4095.13038629 | Eh |
| Kinetic Energy | 2044.46273887 | Eh |
| Virial Ratio | 2.00303498 | |
| Dispersion correction | -0.030363924 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.79085 | 7.10158 | -0.68927 |
| y | 9.14239 | -7.38638 | 1.75601 |
| z | -20.02164 | 21.98556 | 1.96392 |
| μ [Debye] | 6.92176 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66764742 | Eh |
| Final Single Point Energy | -2050.69801134 | |
| CPCM Dielectric | -0.03894086 | Eh |
| Nuclear Repulsion | 2993.54172491 | Eh |
| Dispersion correction | -0.030363924 | Eh |
Report data
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