GENERAL INFO
| Title: | Cypermethrin_zeta_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458219 |
| 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 | 1.719391 |
| Cl2 | C14 | 1.722721 |
| O3 | C13 | 1.340936 |
| O3 | C15 | 1.418546 |
| O4 | C13 | 1.206448 |
| O5 | C20 | 1.366256 |
| O5 | C23 | 1.373466 |
| N6 | C17 | 1.150058 |
| C7 | C8 | 1.498979 |
| C7 | C11 | 1.508762 |
| C7 | C9 | 1.516185 |
| C7 | C10 | 1.508297 |
| C8 | H29 | 1.082562 |
| C8 | C12 | 1.466712 |
| C8 | C9 | 1.519837 |
| C9 | H30 | 1.084124 |
| C9 | C13 | 1.472685 |
| C10 | H32 | 1.091180 |
| C10 | H31 | 1.087715 |
| C10 | H33 | 1.091191 |
| C11 | H35 | 1.091141 |
| C11 | H34 | 1.089180 |
| C11 | H36 | 1.091010 |
| C12 | H37 | 1.083267 |
| C12 | C14 | 1.327848 |
| C15 | C17 | 1.463499 |
| C15 | H38 | 1.095043 |
| C15 | C16 | 1.513625 |
| C16 | C18 | 1.390601 |
| C16 | C19 | 1.386256 |
| C18 | C20 | 1.387601 |
| C18 | H39 | 1.083794 |
| C19 | H40 | 1.082367 |
| C19 | C21 | 1.387681 |
| C20 | C22 | 1.389705 |
| C21 | C22 | 1.384578 |
| C21 | H41 | 1.081527 |
| C22 | H42 | 1.082370 |
| C23 | C25 | 1.388529 |
| C23 | C24 | 1.388670 |
| C24 | C26 | 1.388611 |
| C24 | H43 | 1.082498 |
| C25 | H44 | 1.082644 |
| C25 | C27 | 1.386167 |
| C26 | H45 | 1.082202 |
| C26 | C28 | 1.387553 |
| C27 | H46 | 1.081982 |
| C27 | C28 | 1.387799 |
| C28 | H47 | 1.081711 |
Solvation input
| CPCM Dielectric | -0.03714435Eh |
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 | -2050.66831355 | Eh |
| Nuclear Repulsion | 2953.02305314 | Eh |
| Electronic Energy | -5003.69136670 | Eh |
| One Electron Energy | -8681.74702694 | Eh |
| Two Electron Energy | 3678.05566025 | Eh |
| Potential Energy | -4095.13418466 | Eh |
| Kinetic Energy | 2044.46587110 | Eh |
| Virial Ratio | 2.00303377 | |
| Dispersion correction | -0.028893237 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.97134 | -11.26824 | -0.29690 |
| y | 12.55026 | -11.45835 | 1.09190 |
| z | 2.22353 | -1.29357 | 0.92996 |
| μ [Debye] | 3.72287 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66831355 | Eh |
| Final Single Point Energy | -2050.69720679 | |
| CPCM Dielectric | -0.03714435 | Eh |
| Nuclear Repulsion | 2953.02305314 | Eh |
| Dispersion correction | -0.028893237 | Eh |
Report data
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