GENERAL INFO
| Title: | Cypermethrin_theta_CONF47_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457848 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721509 |
| Cl2 | C14 | 1.722524 |
| O3 | C13 | 1.344089 |
| O3 | C15 | 1.424780 |
| O4 | C13 | 1.205704 |
| O5 | C23 | 1.374853 |
| O5 | C20 | 1.368182 |
| N6 | C17 | 1.150409 |
| C7 | C9 | 1.518725 |
| C7 | C8 | 1.501273 |
| C7 | C11 | 1.509021 |
| C7 | C10 | 1.508633 |
| C8 | C9 | 1.513604 |
| C8 | H29 | 1.083779 |
| C8 | C12 | 1.467495 |
| C9 | C13 | 1.471255 |
| C9 | H30 | 1.084107 |
| C10 | H33 | 1.091072 |
| C10 | H31 | 1.087701 |
| C10 | H32 | 1.091503 |
| C11 | H35 | 1.089001 |
| C11 | H36 | 1.091333 |
| C11 | H34 | 1.090967 |
| C12 | C14 | 1.326659 |
| C12 | H37 | 1.083440 |
| C15 | C16 | 1.510025 |
| C15 | H38 | 1.094520 |
| C15 | C17 | 1.463114 |
| C16 | C18 | 1.385621 |
| C16 | C19 | 1.390386 |
| C18 | H39 | 1.083112 |
| C18 | C20 | 1.389119 |
| C19 | H40 | 1.082959 |
| C19 | C21 | 1.385440 |
| C20 | C22 | 1.386731 |
| C21 | H41 | 1.081565 |
| C21 | C22 | 1.387456 |
| C22 | H42 | 1.082442 |
| C23 | C24 | 1.386758 |
| C23 | C25 | 1.389813 |
| C24 | H43 | 1.082629 |
| C24 | C26 | 1.387854 |
| C25 | H44 | 1.083112 |
| C25 | C27 | 1.387286 |
| C26 | H45 | 1.082139 |
| C26 | C28 | 1.387794 |
| C27 | H46 | 1.082053 |
| C27 | C28 | 1.388980 |
| C28 | H47 | 1.081647 |
Solvation input
| CPCM Dielectric | -0.03668769Eh |
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 | -2050.67272804 | Eh |
| Nuclear Repulsion | 2747.07415700 | Eh |
| Electronic Energy | -4797.74688504 | Eh |
| One Electron Energy | -8269.47080586 | Eh |
| Two Electron Energy | 3471.72392082 | Eh |
| Potential Energy | -4095.12965859 | Eh |
| Kinetic Energy | 2044.45693055 | Eh |
| Virial Ratio | 2.00304032 | |
| Dispersion correction | -0.024528625 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.70933 | 15.34708 | 0.63775 |
| y | 22.35939 | -22.34928 | 0.01011 |
| z | -15.71043 | 14.17149 | -1.53895 |
| μ [Debye] | 4.23435 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67272804 | Eh |
| Final Single Point Energy | -2050.69725667 | |
| CPCM Dielectric | -0.03668769 | Eh |
| Nuclear Repulsion | 2747.074157 | Eh |
| Dispersion correction | -0.024528625 | Eh |
Report data
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