GENERAL INFO
| Title: | Cypermethrin_beta_CONF351_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421741 |
| 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 | 1.721449 |
| Cl2 | C14 | 1.722385 |
| O3 | C15 | 1.421467 |
| O3 | C13 | 1.337581 |
| O4 | C13 | 1.207175 |
| O5 | C20 | 1.364035 |
| O5 | C23 | 1.376108 |
| N6 | C17 | 1.150208 |
| C7 | C10 | 1.509925 |
| C7 | C8 | 1.501120 |
| C7 | C11 | 1.510143 |
| C7 | C9 | 1.517651 |
| C8 | C9 | 1.520278 |
| C8 | H29 | 1.083322 |
| C8 | C12 | 1.467094 |
| C9 | H30 | 1.084080 |
| C9 | C13 | 1.471713 |
| C10 | H33 | 1.087164 |
| C10 | H32 | 1.091175 |
| C10 | H31 | 1.091623 |
| C11 | H36 | 1.088953 |
| C11 | H35 | 1.090894 |
| C11 | H34 | 1.091134 |
| C12 | C14 | 1.326934 |
| C12 | H37 | 1.083458 |
| C15 | C16 | 1.510911 |
| C15 | C17 | 1.462995 |
| C15 | H38 | 1.094728 |
| C16 | C19 | 1.385425 |
| C16 | C18 | 1.390814 |
| C18 | C20 | 1.387107 |
| C18 | H39 | 1.083463 |
| C19 | C21 | 1.388478 |
| C19 | H40 | 1.082214 |
| C20 | C22 | 1.391533 |
| C21 | C22 | 1.383161 |
| C21 | H41 | 1.081571 |
| C22 | H42 | 1.082439 |
| C23 | C24 | 1.385873 |
| C23 | C25 | 1.388607 |
| C24 | C26 | 1.388669 |
| C24 | H43 | 1.082511 |
| C25 | H44 | 1.082948 |
| C25 | C27 | 1.387132 |
| C26 | H45 | 1.081899 |
| C26 | C28 | 1.387585 |
| C27 | H46 | 1.081900 |
| C27 | C28 | 1.389150 |
| C28 | H47 | 1.081753 |
Solvation input
| CPCM Dielectric | -0.03845027Eh |
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 | -2050.67054396 | Eh |
| Nuclear Repulsion | 2800.01766237 | Eh |
| Electronic Energy | -4850.68820633 | Eh |
| One Electron Energy | -8375.23155522 | Eh |
| Two Electron Energy | 3524.54334888 | Eh |
| Potential Energy | -4095.13161519 | Eh |
| Kinetic Energy | 2044.46107123 | Eh |
| Virial Ratio | 2.00303722 | |
| Dispersion correction | -0.026091297 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.32418 | -9.84999 | -0.52581 |
| y | 26.82120 | -26.43371 | 0.38749 |
| z | 22.30615 | -20.63815 | 1.66800 |
| μ [Debye] | 4.55319 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67054396 | Eh |
| Final Single Point Energy | -2050.69663526 | |
| CPCM Dielectric | -0.03845027 | Eh |
| Nuclear Repulsion | 2800.01766237 | Eh |
| Dispersion correction | -0.026091297 | Eh |
Report data
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