GENERAL INFO
| Title: | Cypermethrin_beta_CONF292_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457422 |
| 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 | 1.721933 |
| Cl2 | C14 | 1.722211 |
| O3 | C13 | 1.342865 |
| O3 | C15 | 1.426292 |
| O4 | C13 | 1.205234 |
| O5 | C23 | 1.377562 |
| O5 | C20 | 1.365562 |
| N6 | C17 | 1.150023 |
| C7 | C9 | 1.516764 |
| C7 | C10 | 1.507767 |
| C7 | C8 | 1.504036 |
| C7 | C11 | 1.508193 |
| C8 | C9 | 1.510807 |
| C8 | C12 | 1.467988 |
| C8 | H29 | 1.084068 |
| C9 | H30 | 1.084372 |
| C9 | C13 | 1.474428 |
| C10 | H31 | 1.091445 |
| C10 | H33 | 1.088205 |
| C10 | H32 | 1.090868 |
| C11 | H36 | 1.088989 |
| C11 | H35 | 1.090947 |
| C11 | H34 | 1.091214 |
| C12 | C14 | 1.326691 |
| C12 | H37 | 1.083350 |
| C15 | C16 | 1.508674 |
| C15 | H38 | 1.094000 |
| C15 | C17 | 1.463420 |
| C16 | C18 | 1.385618 |
| C16 | C19 | 1.391279 |
| C18 | H39 | 1.083244 |
| C18 | C20 | 1.390134 |
| C19 | C21 | 1.384197 |
| C19 | H40 | 1.082861 |
| C20 | C22 | 1.388673 |
| C21 | C22 | 1.388199 |
| C21 | H41 | 1.081596 |
| C22 | H42 | 1.081794 |
| C23 | C25 | 1.385416 |
| C23 | C24 | 1.388713 |
| C24 | H43 | 1.082917 |
| C24 | C26 | 1.386717 |
| C25 | H44 | 1.082575 |
| C25 | C27 | 1.388636 |
| C26 | H45 | 1.082041 |
| C26 | C28 | 1.389424 |
| C27 | H46 | 1.082029 |
| C27 | C28 | 1.387588 |
| C28 | H47 | 1.081659 |
Solvation input
| CPCM Dielectric | -0.03645528Eh |
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 | -2050.67290099 | Eh |
| Nuclear Repulsion | 2673.28303202 | Eh |
| Electronic Energy | -4723.95593301 | Eh |
| One Electron Energy | -8122.14050209 | Eh |
| Two Electron Energy | 3398.18456908 | Eh |
| Potential Energy | -4095.12802968 | Eh |
| Kinetic Energy | 2044.45512869 | Eh |
| Virial Ratio | 2.00304129 | |
| Dispersion correction | -0.022735297 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.37266 | -21.01727 | -0.64461 |
| y | 3.47231 | -3.16037 | 0.31194 |
| z | 4.76003 | -5.49671 | -0.73668 |
| μ [Debye] | 2.61142 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67290099 | Eh |
| Final Single Point Energy | -2050.69563628 | |
| CPCM Dielectric | -0.03645528 | Eh |
| Nuclear Repulsion | 2673.28303202 | Eh |
| Dispersion correction | -0.022735297 | Eh |
Report data
This HTML file
