GENERAL INFO
| Title: | Cypermethrin_theta_CONF293_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421349 |
| 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 | 1.719769 |
| Cl2 | C14 | 1.719749 |
| O3 | C13 | 1.345104 |
| O3 | C15 | 1.422347 |
| O4 | C13 | 1.205955 |
| O5 | C20 | 1.366558 |
| O5 | C23 | 1.373927 |
| N6 | C17 | 1.150039 |
| C7 | C9 | 1.525578 |
| C7 | C8 | 1.487180 |
| C7 | C10 | 1.507834 |
| C7 | C11 | 1.508398 |
| C8 | C9 | 1.512907 |
| C8 | C12 | 1.479249 |
| C8 | H29 | 1.087114 |
| C9 | H30 | 1.083847 |
| C9 | C13 | 1.468819 |
| C10 | H32 | 1.090224 |
| C10 | H31 | 1.090586 |
| C10 | H33 | 1.086520 |
| C11 | H35 | 1.090684 |
| C11 | H36 | 1.089698 |
| C11 | H34 | 1.090941 |
| C12 | H37 | 1.084007 |
| C12 | C14 | 1.324866 |
| C15 | C16 | 1.510166 |
| C15 | C17 | 1.463097 |
| C15 | H38 | 1.094072 |
| C16 | C19 | 1.386580 |
| C16 | C18 | 1.390592 |
| C18 | H39 | 1.083909 |
| C18 | C20 | 1.387021 |
| C19 | H40 | 1.082177 |
| C19 | C21 | 1.388082 |
| C20 | C22 | 1.390375 |
| C21 | H41 | 1.081671 |
| C21 | C22 | 1.384275 |
| C22 | H42 | 1.082457 |
| C23 | C25 | 1.389707 |
| C23 | C24 | 1.387361 |
| C24 | H43 | 1.082975 |
| C24 | C26 | 1.387820 |
| C25 | H44 | 1.082898 |
| C25 | C27 | 1.387856 |
| C26 | C28 | 1.388308 |
| C26 | H45 | 1.082206 |
| C27 | H46 | 1.082346 |
| C27 | C28 | 1.388910 |
| C28 | H47 | 1.081725 |
Solvation input
| CPCM Dielectric | -0.03542587Eh |
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 | -2050.67083747 | Eh |
| Nuclear Repulsion | 2765.87589995 | Eh |
| Electronic Energy | -4816.54673742 | Eh |
| One Electron Energy | -8307.57262088 | Eh |
| Two Electron Energy | 3491.02588345 | Eh |
| Potential Energy | -4095.13526032 | Eh |
| Kinetic Energy | 2044.46442284 | Eh |
| Virial Ratio | 2.00303572 | |
| Dispersion correction | -0.024501606 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.39528 | 3.04020 | 0.64492 |
| y | 25.48618 | -25.72671 | -0.24053 |
| z | 26.94387 | -24.97211 | 1.97176 |
| μ [Debye] | 5.30841 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67083747 | Eh |
| Final Single Point Energy | -2050.69533908 | |
| CPCM Dielectric | -0.03542587 | Eh |
| Nuclear Repulsion | 2765.87589995 | Eh |
| Dispersion correction | -0.024501606 | Eh |
Report data
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