GENERAL INFO
| Title: | Cypermethrin_theta_CONF17_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457823 |
| 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 | 1.719642 |
| Cl2 | C14 | 1.723820 |
| O3 | C15 | 1.415168 |
| O3 | C13 | 1.338116 |
| O4 | C13 | 1.207006 |
| O5 | C20 | 1.366106 |
| O5 | C23 | 1.373503 |
| N6 | C17 | 1.150037 |
| C7 | C8 | 1.497643 |
| C7 | C11 | 1.510693 |
| C7 | C9 | 1.517344 |
| C7 | C10 | 1.510224 |
| C8 | H29 | 1.083419 |
| C8 | C12 | 1.467592 |
| C8 | C9 | 1.525077 |
| C9 | C13 | 1.471649 |
| C9 | H30 | 1.083813 |
| C10 | H31 | 1.091213 |
| C10 | H33 | 1.086865 |
| C10 | H32 | 1.091394 |
| C11 | H35 | 1.090932 |
| C11 | H36 | 1.089079 |
| C11 | H34 | 1.091296 |
| C12 | C14 | 1.327204 |
| C12 | H37 | 1.083172 |
| C15 | H38 | 1.094792 |
| C15 | C17 | 1.464888 |
| C15 | C16 | 1.511947 |
| C16 | C18 | 1.389987 |
| C16 | C19 | 1.386911 |
| C18 | H39 | 1.083140 |
| C18 | C20 | 1.388156 |
| C19 | H40 | 1.082369 |
| C19 | C21 | 1.387380 |
| C20 | C22 | 1.389922 |
| C21 | H41 | 1.081530 |
| C21 | C22 | 1.384451 |
| C22 | H42 | 1.082376 |
| C23 | C25 | 1.389654 |
| C23 | C24 | 1.387339 |
| C24 | H43 | 1.082548 |
| C24 | C26 | 1.387156 |
| C25 | C27 | 1.387750 |
| C25 | H44 | 1.082520 |
| C26 | H45 | 1.082023 |
| C26 | C28 | 1.387942 |
| C27 | C28 | 1.388685 |
| C27 | H46 | 1.082106 |
| C28 | H47 | 1.081715 |
Solvation input
| CPCM Dielectric | -0.03724245Eh |
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 | -2050.66991133 | Eh |
| Nuclear Repulsion | 2902.61421519 | Eh |
| Electronic Energy | -4953.28412652 | Eh |
| One Electron Energy | -8580.62325531 | Eh |
| Two Electron Energy | 3627.33912879 | Eh |
| Potential Energy | -4095.12888103 | Eh |
| Kinetic Energy | 2044.45896971 | Eh |
| Virial Ratio | 2.00303794 | |
| Dispersion correction | -0.027107016 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.82534 | 13.19582 | 0.37048 |
| y | -11.57874 | 10.52291 | -1.05583 |
| z | -7.18636 | 7.60846 | 0.42210 |
| μ [Debye] | 3.03976 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66991133 | Eh |
| Final Single Point Energy | -2050.69701834 | |
| CPCM Dielectric | -0.03724245 | Eh |
| Nuclear Repulsion | 2902.61421519 | Eh |
| Dispersion correction | -0.027107016 | Eh |
Report data
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