GENERAL INFO
| Title: | Cypermethrin_theta_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457798 |
| 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 | 1.721478 |
| Cl2 | C14 | 1.720653 |
| O3 | C13 | 1.340764 |
| O3 | C15 | 1.415836 |
| O4 | C13 | 1.206737 |
| O5 | C20 | 1.369602 |
| O5 | C23 | 1.374975 |
| N6 | C17 | 1.150081 |
| C7 | C8 | 1.496951 |
| C7 | C11 | 1.509368 |
| C7 | C9 | 1.518299 |
| C7 | C10 | 1.509872 |
| C8 | C12 | 1.468129 |
| C8 | H29 | 1.083185 |
| C8 | C9 | 1.522985 |
| C9 | C13 | 1.472409 |
| C9 | H30 | 1.084088 |
| C10 | H31 | 1.091154 |
| C10 | H32 | 1.087270 |
| C10 | H33 | 1.091146 |
| C11 | H35 | 1.088949 |
| C11 | H36 | 1.091160 |
| C11 | H34 | 1.090863 |
| C12 | H37 | 1.083205 |
| C12 | C14 | 1.327336 |
| C15 | C16 | 1.514717 |
| C15 | C17 | 1.463273 |
| C15 | H38 | 1.095483 |
| C16 | C18 | 1.385511 |
| C16 | C19 | 1.388939 |
| C18 | H39 | 1.083300 |
| C18 | C20 | 1.387972 |
| C19 | C21 | 1.386153 |
| C19 | H40 | 1.082669 |
| C20 | C22 | 1.385763 |
| C21 | C22 | 1.387628 |
| C21 | H41 | 1.081563 |
| C22 | H42 | 1.082224 |
| C23 | C25 | 1.390308 |
| C23 | C24 | 1.387816 |
| C24 | H43 | 1.082585 |
| C24 | C26 | 1.386465 |
| C25 | C27 | 1.388452 |
| C25 | H44 | 1.082275 |
| C26 | H45 | 1.081797 |
| C26 | C28 | 1.388172 |
| C27 | H46 | 1.082256 |
| C27 | C28 | 1.387528 |
| C28 | H47 | 1.081340 |
Solvation input
| CPCM Dielectric | -0.03749710Eh |
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 | -2050.66954710 | Eh |
| Nuclear Repulsion | 2995.74064990 | Eh |
| Electronic Energy | -5046.41019699 | Eh |
| One Electron Energy | -8766.90752383 | Eh |
| Two Electron Energy | 3720.49732684 | Eh |
| Potential Energy | -4095.13049448 | Eh |
| Kinetic Energy | 2044.46094738 | Eh |
| Virial Ratio | 2.00303679 | |
| Dispersion correction | -0.031471331 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.64228 | 9.32569 | 0.68340 |
| y | -13.14535 | 12.09526 | -1.05010 |
| z | 16.14834 | -14.50329 | 1.64505 |
| μ [Debye] | 5.25601 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6695471 | Eh |
| Final Single Point Energy | -2050.70101843 | |
| CPCM Dielectric | -0.0374971 | Eh |
| Nuclear Repulsion | 2995.7406499 | Eh |
| Dispersion correction | -0.031471331 | Eh |
Report data
This HTML file
