GENERAL INFO
| Title: | Cypermethrin_zeta_CONF46_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420880 |
| 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 | 1.721650 |
| Cl2 | C14 | 1.720915 |
| O3 | C15 | 1.423753 |
| O3 | C13 | 1.342520 |
| O4 | C13 | 1.206003 |
| O5 | C20 | 1.369575 |
| O5 | C23 | 1.377464 |
| N6 | C17 | 1.150552 |
| C7 | C10 | 1.508001 |
| C7 | C8 | 1.500408 |
| C7 | C11 | 1.508955 |
| C7 | C9 | 1.518352 |
| C8 | H29 | 1.084539 |
| C8 | C12 | 1.470013 |
| C8 | C9 | 1.514830 |
| C9 | H30 | 1.084093 |
| C9 | C13 | 1.471667 |
| C10 | H31 | 1.087580 |
| C10 | H33 | 1.091247 |
| C10 | H32 | 1.091337 |
| C11 | H34 | 1.091227 |
| C11 | H36 | 1.089262 |
| C11 | H35 | 1.091006 |
| C12 | H37 | 1.083695 |
| C12 | C14 | 1.326702 |
| C15 | C16 | 1.510766 |
| C15 | H38 | 1.092304 |
| C15 | C17 | 1.467288 |
| C16 | C19 | 1.389676 |
| C16 | C18 | 1.389911 |
| C18 | C20 | 1.386399 |
| C18 | H39 | 1.080871 |
| C19 | C21 | 1.387590 |
| C19 | H40 | 1.082497 |
| C20 | C22 | 1.387614 |
| C21 | H41 | 1.081509 |
| C21 | C22 | 1.385652 |
| C22 | H42 | 1.082424 |
| C23 | C24 | 1.390100 |
| C23 | C25 | 1.385612 |
| C24 | H43 | 1.082688 |
| C24 | C26 | 1.386787 |
| C25 | C27 | 1.389024 |
| C25 | H44 | 1.082433 |
| C26 | H45 | 1.082425 |
| C26 | C28 | 1.389588 |
| C27 | H46 | 1.081978 |
| C27 | C28 | 1.387477 |
| C28 | H47 | 1.081534 |
Solvation input
| CPCM Dielectric | -0.04022810Eh |
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 | -2050.66944760 | Eh |
| Nuclear Repulsion | 2885.43032569 | Eh |
| Electronic Energy | -4936.09977329 | Eh |
| One Electron Energy | -8546.81068364 | Eh |
| Two Electron Energy | 3610.71091035 | Eh |
| Potential Energy | -4095.12134265 | Eh |
| Kinetic Energy | 2044.45189505 | Eh |
| Virial Ratio | 2.00304118 | |
| Dispersion correction | -0.027528459 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.16909 | -15.86033 | 0.30876 |
| y | 7.97301 | -6.78579 | 1.18722 |
| z | -2.38440 | 5.24951 | 2.86511 |
| μ [Debye] | 7.92196 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6694476 | Eh |
| Final Single Point Energy | -2050.69697606 | |
| CPCM Dielectric | -0.0402281 | Eh |
| Nuclear Repulsion | 2885.43032569 | Eh |
| Dispersion correction | -0.027528459 | Eh |
Report data
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