GENERAL INFO
| Title: | Cypermethrin_beta_CONF252_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421772 |
| 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 | 1.721682 |
| Cl2 | C14 | 1.717435 |
| O3 | C15 | 1.420442 |
| O3 | C13 | 1.346267 |
| O4 | C13 | 1.205947 |
| O5 | C20 | 1.367775 |
| O5 | C23 | 1.375556 |
| N6 | C17 | 1.149665 |
| C7 | C10 | 1.508385 |
| C7 | C11 | 1.509226 |
| C7 | C9 | 1.520515 |
| C7 | C8 | 1.486174 |
| C8 | C12 | 1.477332 |
| C8 | C9 | 1.522438 |
| C8 | H29 | 1.086782 |
| C9 | H30 | 1.083585 |
| C9 | C13 | 1.467835 |
| C10 | H31 | 1.087204 |
| C10 | H32 | 1.090926 |
| C10 | H33 | 1.091176 |
| C11 | H34 | 1.091411 |
| C11 | H35 | 1.090808 |
| C11 | H36 | 1.090079 |
| C12 | C14 | 1.325796 |
| C12 | H37 | 1.084028 |
| C15 | C16 | 1.511600 |
| C15 | H38 | 1.094870 |
| C15 | C17 | 1.463599 |
| C16 | C18 | 1.385848 |
| C16 | C19 | 1.389558 |
| C18 | C20 | 1.387592 |
| C18 | H39 | 1.083348 |
| C19 | H40 | 1.082328 |
| C19 | C21 | 1.386261 |
| C20 | C22 | 1.389194 |
| C21 | H41 | 1.081814 |
| C21 | C22 | 1.387373 |
| C22 | H42 | 1.082310 |
| C23 | C24 | 1.386333 |
| C23 | C25 | 1.389434 |
| C24 | C26 | 1.388387 |
| C24 | H43 | 1.082588 |
| C25 | C27 | 1.387297 |
| C25 | H44 | 1.082758 |
| C26 | C28 | 1.387865 |
| C26 | H45 | 1.082013 |
| C27 | H46 | 1.082103 |
| C27 | C28 | 1.388992 |
| C28 | H47 | 1.081795 |
Solvation input
| CPCM Dielectric | -0.03664779Eh |
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 | -2050.67035659 | Eh |
| Nuclear Repulsion | 2765.47843116 | Eh |
| Electronic Energy | -4816.14878775 | Eh |
| One Electron Energy | -8306.98271522 | Eh |
| Two Electron Energy | 3490.83392747 | Eh |
| Potential Energy | -4095.13822660 | Eh |
| Kinetic Energy | 2044.46787001 | Eh |
| Virial Ratio | 2.00303379 | |
| Dispersion correction | -0.025207092 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.92213 | -11.31274 | -1.39061 |
| y | -0.40814 | -0.26042 | -0.66856 |
| z | 18.32948 | -17.83476 | 0.49472 |
| μ [Debye] | 4.11858 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67035659 | Eh |
| Final Single Point Energy | -2050.69556368 | |
| CPCM Dielectric | -0.03664779 | Eh |
| Nuclear Repulsion | 2765.47843116 | Eh |
| Dispersion correction | -0.025207092 | Eh |
Report data
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