GENERAL INFO
| Title: | Cypermethrin_zeta_CONF40_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420885 |
| 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 | 1.723201 |
| Cl2 | C14 | 1.722017 |
| O3 | C13 | 1.336763 |
| O3 | C15 | 1.421281 |
| O4 | C13 | 1.206927 |
| O5 | C20 | 1.365885 |
| O5 | C23 | 1.376326 |
| N6 | C17 | 1.150349 |
| C7 | C10 | 1.510084 |
| C7 | C11 | 1.508768 |
| C7 | C8 | 1.504005 |
| C7 | C9 | 1.517187 |
| C8 | C12 | 1.467557 |
| C8 | H29 | 1.083384 |
| C8 | C9 | 1.515304 |
| C9 | H30 | 1.084283 |
| C9 | C13 | 1.473940 |
| C10 | H32 | 1.091111 |
| C10 | H31 | 1.091398 |
| C10 | H33 | 1.088230 |
| C11 | H34 | 1.088947 |
| C11 | H36 | 1.090916 |
| C11 | H35 | 1.091135 |
| C12 | H37 | 1.083417 |
| C12 | C14 | 1.326646 |
| C15 | C16 | 1.506994 |
| C15 | C17 | 1.467429 |
| C15 | H38 | 1.093767 |
| C16 | C19 | 1.385527 |
| C16 | C18 | 1.390234 |
| C18 | C20 | 1.385449 |
| C18 | H39 | 1.083428 |
| C19 | C21 | 1.389295 |
| C19 | H40 | 1.082085 |
| C20 | C22 | 1.391100 |
| C21 | H41 | 1.081453 |
| C21 | C22 | 1.383861 |
| C22 | H42 | 1.082235 |
| C23 | C24 | 1.386016 |
| C23 | C25 | 1.389783 |
| C24 | C26 | 1.388515 |
| C24 | H43 | 1.082474 |
| C25 | C27 | 1.387045 |
| C25 | H44 | 1.082813 |
| C26 | H45 | 1.081912 |
| C26 | C28 | 1.387297 |
| C27 | H46 | 1.082136 |
| C27 | C28 | 1.389032 |
| C28 | H47 | 1.081610 |
Solvation input
| CPCM Dielectric | -0.03971304Eh |
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 | -2050.67185871 | Eh |
| Nuclear Repulsion | 2899.56083626 | Eh |
| Electronic Energy | -4950.23269497 | Eh |
| One Electron Energy | -8573.70319551 | Eh |
| Two Electron Energy | 3623.47050054 | Eh |
| Potential Energy | -4095.13172563 | Eh |
| Kinetic Energy | 2044.45986692 | Eh |
| Virial Ratio | 2.00303845 | |
| Dispersion correction | -0.028579692 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.28287 | -6.44877 | -1.16590 |
| y | 0.87726 | -1.25044 | -0.37318 |
| z | -22.40514 | 23.32186 | 0.91672 |
| μ [Debye] | 3.88735 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67185871 | Eh |
| Final Single Point Energy | -2050.7004384 | |
| CPCM Dielectric | -0.03971304 | Eh |
| Nuclear Repulsion | 2899.56083626 | Eh |
| Dispersion correction | -0.028579692 | Eh |
Report data
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