GENERAL INFO
| Title: | Cypermethrin_beta_CONF232_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421780 |
| 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 | 1.721841 |
| Cl2 | C14 | 1.722747 |
| O3 | C15 | 1.425977 |
| O3 | C13 | 1.342202 |
| O4 | C13 | 1.205442 |
| O5 | C23 | 1.374009 |
| O5 | C20 | 1.368314 |
| N6 | C17 | 1.149921 |
| C7 | C10 | 1.508738 |
| C7 | C11 | 1.508774 |
| C7 | C8 | 1.503487 |
| C7 | C9 | 1.515846 |
| C8 | C12 | 1.467896 |
| C8 | H29 | 1.084117 |
| C8 | C9 | 1.512046 |
| C9 | H30 | 1.084539 |
| C9 | C13 | 1.473068 |
| C10 | H31 | 1.091054 |
| C10 | H33 | 1.088240 |
| C10 | H32 | 1.091295 |
| C11 | H36 | 1.091063 |
| C11 | H34 | 1.089270 |
| C11 | H35 | 1.091562 |
| C12 | C14 | 1.326748 |
| C12 | H37 | 1.083491 |
| C15 | C16 | 1.507698 |
| C15 | H38 | 1.094171 |
| C15 | C17 | 1.463578 |
| C16 | C19 | 1.386105 |
| C16 | C18 | 1.390655 |
| C18 | H39 | 1.084324 |
| C18 | C20 | 1.383473 |
| C19 | C21 | 1.388744 |
| C19 | H40 | 1.082124 |
| C20 | C22 | 1.391372 |
| C21 | C22 | 1.384884 |
| C21 | H41 | 1.081525 |
| C22 | H42 | 1.082401 |
| C23 | C24 | 1.389372 |
| C23 | C25 | 1.386642 |
| C24 | C26 | 1.387765 |
| C24 | H43 | 1.082943 |
| C25 | C27 | 1.388085 |
| C25 | H44 | 1.082508 |
| C26 | C28 | 1.388888 |
| C26 | H45 | 1.082047 |
| C27 | H46 | 1.082206 |
| C27 | C28 | 1.387978 |
| C28 | H47 | 1.081806 |
Solvation input
| CPCM Dielectric | -0.03652208Eh |
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 | -2050.67283436 | Eh |
| Nuclear Repulsion | 2670.25304695 | Eh |
| Electronic Energy | -4720.92588131 | Eh |
| One Electron Energy | -8116.14525936 | Eh |
| Two Electron Energy | 3395.21937804 | Eh |
| Potential Energy | -4095.13195219 | Eh |
| Kinetic Energy | 2044.45911782 | Eh |
| Virial Ratio | 2.00303930 | |
| Dispersion correction | -0.022762793 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.24416 | -22.38312 | -0.13897 |
| y | 7.66520 | -7.59587 | 0.06932 |
| z | -10.28628 | 10.66902 | 0.38274 |
| μ [Debye] | 1.04987 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67283436 | Eh |
| Final Single Point Energy | -2050.69559716 | |
| CPCM Dielectric | -0.03652208 | Eh |
| Nuclear Repulsion | 2670.25304695 | Eh |
| Dispersion correction | -0.022762793 | Eh |
Report data
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