GENERAL INFO
| Title: | Cypermethrin_zeta_CONF20_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458257 |
| 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 | 1.720019 |
| Cl2 | C14 | 1.724493 |
| O3 | C13 | 1.338068 |
| O3 | C15 | 1.414822 |
| O4 | C13 | 1.206900 |
| O5 | C20 | 1.366910 |
| O5 | C23 | 1.372824 |
| N6 | C17 | 1.150161 |
| C7 | C10 | 1.510527 |
| C7 | C8 | 1.497458 |
| C7 | C11 | 1.510797 |
| C7 | C9 | 1.516508 |
| C8 | C12 | 1.467409 |
| C8 | H29 | 1.083524 |
| C8 | C9 | 1.526069 |
| C9 | C13 | 1.471261 |
| C9 | H30 | 1.083785 |
| C10 | H31 | 1.091227 |
| C10 | H33 | 1.086723 |
| C10 | H32 | 1.091229 |
| C11 | H35 | 1.089143 |
| C11 | H36 | 1.091196 |
| C11 | H34 | 1.090906 |
| C12 | H37 | 1.083323 |
| C12 | C14 | 1.327248 |
| C15 | C17 | 1.464947 |
| C15 | H38 | 1.094935 |
| C15 | C16 | 1.511890 |
| C16 | C18 | 1.389552 |
| C16 | C19 | 1.387346 |
| C18 | C20 | 1.388321 |
| C18 | H39 | 1.083194 |
| C19 | H40 | 1.082449 |
| C19 | C21 | 1.387126 |
| C20 | C22 | 1.389425 |
| C21 | H41 | 1.081550 |
| C21 | C22 | 1.385010 |
| C22 | H42 | 1.082366 |
| C23 | C24 | 1.387677 |
| C23 | C25 | 1.389460 |
| C24 | C26 | 1.387142 |
| C24 | H43 | 1.082532 |
| C25 | C27 | 1.388007 |
| C25 | H44 | 1.082474 |
| C26 | H45 | 1.082046 |
| C26 | C28 | 1.388073 |
| C27 | H46 | 1.082101 |
| C27 | C28 | 1.388484 |
| C28 | H47 | 1.081658 |
Solvation input
| CPCM Dielectric | -0.03737882Eh |
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 | -2050.66974070 | Eh |
| Nuclear Repulsion | 2903.79416314 | Eh |
| Electronic Energy | -4954.46390385 | Eh |
| One Electron Energy | -8582.94371167 | Eh |
| Two Electron Energy | 3628.47980783 | Eh |
| Potential Energy | -4095.12804676 | Eh |
| Kinetic Energy | 2044.45830606 | Eh |
| Virial Ratio | 2.00303818 | |
| Dispersion correction | -0.027131043 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.91721 | -12.26264 | -0.34543 |
| y | 10.94913 | -9.92152 | 1.02760 |
| z | -10.00049 | 10.30859 | 0.30810 |
| μ [Debye] | 2.86470 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6697407 | Eh |
| Final Single Point Energy | -2050.69687175 | |
| CPCM Dielectric | -0.03737882 | Eh |
| Nuclear Repulsion | 2903.79416314 | Eh |
| Dispersion correction | -0.027131043 | Eh |
Report data
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