GENERAL INFO
| Title: | Cypermethrin_beta_CONF348_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421742 |
| 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 | 1.721762 |
| Cl2 | C14 | 1.722901 |
| O3 | C15 | 1.422180 |
| O3 | C13 | 1.338104 |
| O4 | C13 | 1.207181 |
| O5 | C20 | 1.364063 |
| O5 | C23 | 1.376672 |
| N6 | C17 | 1.149848 |
| C7 | C10 | 1.509994 |
| C7 | C8 | 1.501417 |
| C7 | C11 | 1.509811 |
| C7 | C9 | 1.517582 |
| C8 | C9 | 1.519332 |
| C8 | H29 | 1.083284 |
| C8 | C12 | 1.467748 |
| C9 | H30 | 1.084155 |
| C9 | C13 | 1.472434 |
| C10 | H31 | 1.087199 |
| C10 | H33 | 1.091209 |
| C10 | H32 | 1.091449 |
| C11 | H36 | 1.089023 |
| C11 | H35 | 1.090980 |
| C11 | H34 | 1.091199 |
| C12 | C14 | 1.327083 |
| C12 | H37 | 1.083512 |
| C15 | C16 | 1.510786 |
| C15 | C17 | 1.463551 |
| C15 | H38 | 1.094789 |
| C16 | C19 | 1.385309 |
| C16 | C18 | 1.390467 |
| C18 | C20 | 1.386966 |
| C18 | H39 | 1.082862 |
| C19 | C21 | 1.388850 |
| C19 | H40 | 1.082171 |
| C20 | C22 | 1.391702 |
| C21 | C22 | 1.383260 |
| C21 | H41 | 1.081616 |
| C22 | H42 | 1.082478 |
| C23 | C24 | 1.385450 |
| C23 | C25 | 1.388055 |
| C24 | C26 | 1.388682 |
| C24 | H43 | 1.082175 |
| C25 | H44 | 1.082764 |
| C25 | C27 | 1.386867 |
| C26 | H45 | 1.081751 |
| C26 | C28 | 1.387107 |
| C27 | H46 | 1.081680 |
| C27 | C28 | 1.388972 |
| C28 | H47 | 1.081753 |
Solvation input
| CPCM Dielectric | -0.03842094Eh |
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 | -2050.67061396 | Eh |
| Nuclear Repulsion | 2807.55636980 | Eh |
| Electronic Energy | -4858.22698377 | Eh |
| One Electron Energy | -8390.27746791 | Eh |
| Two Electron Energy | 3532.05048414 | Eh |
| Potential Energy | -4095.13316462 | Eh |
| Kinetic Energy | 2044.46255066 | Eh |
| Virial Ratio | 2.00303653 | |
| Dispersion correction | -0.026396924 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.60790 | -10.16627 | -0.55836 |
| y | 26.15075 | -25.75692 | 0.39383 |
| z | 22.48465 | -20.78515 | 1.69950 |
| μ [Debye] | 4.65583 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67061396 | Eh |
| Final Single Point Energy | -2050.69701089 | |
| CPCM Dielectric | -0.03842094 | Eh |
| Nuclear Repulsion | 2807.5563698 | Eh |
| Dispersion correction | -0.026396924 | Eh |
Report data
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