GENERAL INFO
| Title: | Cypermethrin_beta_CONF76_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457484 |
| 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 | 1.719338 |
| Cl2 | C14 | 1.718788 |
| O3 | C13 | 1.346791 |
| O3 | C15 | 1.424414 |
| O4 | C13 | 1.206575 |
| O5 | C23 | 1.374375 |
| O5 | C20 | 1.367646 |
| N6 | C17 | 1.150075 |
| C7 | C10 | 1.508361 |
| C7 | C9 | 1.520527 |
| C7 | C11 | 1.509017 |
| C7 | C8 | 1.485522 |
| C8 | C12 | 1.477906 |
| C8 | H29 | 1.086940 |
| C8 | C9 | 1.521590 |
| C9 | H30 | 1.083584 |
| C9 | C13 | 1.468143 |
| C10 | H32 | 1.091532 |
| C10 | H31 | 1.090719 |
| C10 | H33 | 1.087497 |
| C11 | H34 | 1.091319 |
| C11 | H36 | 1.090195 |
| C11 | H35 | 1.090627 |
| C12 | C14 | 1.325266 |
| C12 | H37 | 1.083356 |
| C15 | H38 | 1.094497 |
| C15 | C17 | 1.463499 |
| C15 | C16 | 1.509961 |
| C16 | C18 | 1.385421 |
| C16 | C19 | 1.390280 |
| C18 | C20 | 1.388491 |
| C18 | H39 | 1.082870 |
| C19 | H40 | 1.082852 |
| C19 | C21 | 1.385930 |
| C20 | C22 | 1.387043 |
| C21 | H41 | 1.081645 |
| C21 | C22 | 1.387515 |
| C22 | H42 | 1.082464 |
| C23 | C24 | 1.389475 |
| C23 | C25 | 1.386686 |
| C24 | H43 | 1.082498 |
| C24 | C26 | 1.387476 |
| C25 | H44 | 1.082146 |
| C25 | C27 | 1.387729 |
| C26 | C28 | 1.388401 |
| C26 | H45 | 1.081760 |
| C27 | H46 | 1.081809 |
| C27 | C28 | 1.387562 |
| C28 | H47 | 1.081628 |
Solvation input
| CPCM Dielectric | -0.03504927Eh |
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 | -2050.67005008 | Eh |
| Nuclear Repulsion | 2861.04802398 | Eh |
| Electronic Energy | -4911.71807406 | Eh |
| One Electron Energy | -8497.93035944 | Eh |
| Two Electron Energy | 3586.21228538 | Eh |
| Potential Energy | -4095.14878662 | Eh |
| Kinetic Energy | 2044.47873654 | Eh |
| Virial Ratio | 2.00302831 | |
| Dispersion correction | -0.026646171 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.59479 | 2.40218 | -2.19261 |
| y | -1.75935 | 1.07802 | -0.68134 |
| z | 28.70770 | -27.85463 | 0.85308 |
| μ [Debye] | 6.22586 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67005008 | Eh |
| Final Single Point Energy | -2050.69669625 | |
| CPCM Dielectric | -0.03504927 | Eh |
| Nuclear Repulsion | 2861.04802398 | Eh |
| Dispersion correction | -0.026646171 | Eh |
Report data
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