GENERAL INFO
| Title: | Cypermethrin_beta_CONF94_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421684 |
| 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 | 1.722523 |
| Cl2 | C14 | 1.717103 |
| O3 | C13 | 1.347447 |
| O3 | C15 | 1.425796 |
| O4 | C13 | 1.206245 |
| O5 | C23 | 1.375317 |
| O5 | C20 | 1.366503 |
| N6 | C17 | 1.149980 |
| C7 | C9 | 1.521368 |
| C7 | C10 | 1.507786 |
| C7 | C8 | 1.485112 |
| C7 | C11 | 1.508862 |
| C8 | C9 | 1.520312 |
| C8 | H29 | 1.087076 |
| C8 | C12 | 1.477940 |
| C9 | H30 | 1.083598 |
| C9 | C13 | 1.467920 |
| C10 | H32 | 1.091134 |
| C10 | H33 | 1.087552 |
| C10 | H31 | 1.090900 |
| C11 | H35 | 1.090706 |
| C11 | H36 | 1.090265 |
| C11 | H34 | 1.091367 |
| C12 | H37 | 1.083689 |
| C12 | C14 | 1.326005 |
| C15 | C17 | 1.462548 |
| C15 | C16 | 1.509515 |
| C15 | H38 | 1.093694 |
| C16 | C19 | 1.387455 |
| C16 | C18 | 1.389688 |
| C18 | H39 | 1.084372 |
| C18 | C20 | 1.386346 |
| C19 | C21 | 1.387949 |
| C19 | H40 | 1.082033 |
| C20 | C22 | 1.391061 |
| C21 | C22 | 1.386187 |
| C21 | H41 | 1.081653 |
| C22 | H42 | 1.082042 |
| C23 | C25 | 1.386559 |
| C23 | C24 | 1.388716 |
| C24 | H43 | 1.081859 |
| C24 | C26 | 1.386912 |
| C25 | H44 | 1.082455 |
| C25 | C27 | 1.388389 |
| C26 | H45 | 1.082035 |
| C26 | C28 | 1.388864 |
| C27 | H46 | 1.081931 |
| C27 | C28 | 1.387787 |
| C28 | H47 | 1.081673 |
Solvation input
| CPCM Dielectric | -0.03385060Eh |
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 | -2050.66915461 | Eh |
| Nuclear Repulsion | 2894.31690303 | Eh |
| Electronic Energy | -4944.98605764 | Eh |
| One Electron Energy | -8564.61529943 | Eh |
| Two Electron Energy | 3619.62924179 | Eh |
| Potential Energy | -4095.13503590 | Eh |
| Kinetic Energy | 2044.46588129 | Eh |
| Virial Ratio | 2.00303418 | |
| Dispersion correction | -0.027406702 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.90742 | -2.84862 | -1.94121 |
| y | -11.11147 | 10.67925 | -0.43222 |
| z | 1.64180 | -0.17826 | 1.46353 |
| μ [Debye] | 6.27625 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66915461 | Eh |
| Final Single Point Energy | -2050.69656131 | |
| CPCM Dielectric | -0.0338506 | Eh |
| Nuclear Repulsion | 2894.31690303 | Eh |
| Dispersion correction | -0.027406702 | Eh |
Report data
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