GENERAL INFO
| Title: | Cypermethrin_beta_CONF47_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421723 |
| 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 | 1.722005 |
| Cl2 | C14 | 1.722571 |
| O3 | C13 | 1.345108 |
| O3 | C15 | 1.430025 |
| O4 | C13 | 1.205756 |
| O5 | C23 | 1.374983 |
| O5 | C20 | 1.367850 |
| N6 | C17 | 1.149428 |
| C7 | C8 | 1.497561 |
| C7 | C10 | 1.508918 |
| C7 | C11 | 1.509934 |
| C7 | C9 | 1.515661 |
| C8 | H29 | 1.084252 |
| C8 | C12 | 1.466493 |
| C8 | C9 | 1.524554 |
| C9 | H30 | 1.083484 |
| C9 | C13 | 1.470895 |
| C10 | H32 | 1.091065 |
| C10 | H33 | 1.087065 |
| C10 | H31 | 1.091252 |
| C11 | H35 | 1.090897 |
| C11 | H36 | 1.088966 |
| C11 | H34 | 1.091082 |
| C12 | C14 | 1.326967 |
| C12 | H37 | 1.083253 |
| C15 | H38 | 1.093870 |
| C15 | C17 | 1.462234 |
| C15 | C16 | 1.508510 |
| C16 | C19 | 1.390904 |
| C16 | C18 | 1.387109 |
| C18 | H39 | 1.082061 |
| C18 | C20 | 1.387836 |
| C19 | H40 | 1.083019 |
| C19 | C21 | 1.385918 |
| C20 | C22 | 1.386610 |
| C21 | C22 | 1.387211 |
| C21 | H41 | 1.081664 |
| C22 | H42 | 1.082475 |
| C23 | C25 | 1.390667 |
| C23 | C24 | 1.387021 |
| C24 | H43 | 1.082606 |
| C24 | C26 | 1.387724 |
| C25 | H44 | 1.082813 |
| C25 | C27 | 1.387704 |
| C26 | H45 | 1.082014 |
| C26 | C28 | 1.387969 |
| C27 | H46 | 1.082232 |
| C27 | C28 | 1.388653 |
| C28 | H47 | 1.081611 |
Solvation input
| CPCM Dielectric | -0.03477555Eh |
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 | -2050.67158721 | Eh |
| Nuclear Repulsion | 2855.34041378 | Eh |
| Electronic Energy | -4906.01200098 | Eh |
| One Electron Energy | -8486.07434355 | Eh |
| Two Electron Energy | 3580.06234256 | Eh |
| Potential Energy | -4095.12443145 | Eh |
| Kinetic Energy | 2044.45284425 | Eh |
| Virial Ratio | 2.00304176 | |
| Dispersion correction | -0.026187960 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.43505 | -7.74515 | -1.31010 |
| y | -9.68399 | 8.97561 | -0.70839 |
| z | 17.62740 | -17.60032 | 0.02708 |
| μ [Debye] | 3.78626 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67158721 | Eh |
| Final Single Point Energy | -2050.69777517 | |
| CPCM Dielectric | -0.03477555 | Eh |
| Nuclear Repulsion | 2855.34041378 | Eh |
| Dispersion correction | -0.026187960 | Eh |
Report data
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