GENERAL INFO
| Title: | Cypermethrin_zeta_CONF136_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420947 |
| 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 | 1.721135 |
| Cl2 | C14 | 1.722644 |
| O3 | C13 | 1.344583 |
| O3 | C15 | 1.424736 |
| O4 | C13 | 1.205535 |
| O5 | C23 | 1.373851 |
| O5 | C20 | 1.365774 |
| N6 | C17 | 1.150085 |
| C7 | C8 | 1.499556 |
| C7 | C11 | 1.509584 |
| C7 | C9 | 1.516989 |
| C7 | C10 | 1.508785 |
| C8 | H29 | 1.084052 |
| C8 | C12 | 1.467261 |
| C8 | C9 | 1.519746 |
| C9 | C13 | 1.470497 |
| C9 | H30 | 1.083752 |
| C10 | H31 | 1.091173 |
| C10 | H32 | 1.091128 |
| C10 | H33 | 1.087140 |
| C11 | H34 | 1.088924 |
| C11 | H35 | 1.091266 |
| C11 | H36 | 1.090924 |
| C12 | C14 | 1.326814 |
| C12 | H37 | 1.083437 |
| C15 | C16 | 1.509117 |
| C15 | C17 | 1.463586 |
| C15 | H38 | 1.093899 |
| C16 | C19 | 1.390617 |
| C16 | C18 | 1.387649 |
| C18 | C20 | 1.390148 |
| C18 | H39 | 1.082886 |
| C19 | C21 | 1.385103 |
| C19 | H40 | 1.083015 |
| C20 | C22 | 1.387805 |
| C21 | H41 | 1.081566 |
| C21 | C22 | 1.386424 |
| C22 | H42 | 1.082498 |
| C23 | C24 | 1.389273 |
| C23 | C25 | 1.386941 |
| C24 | H43 | 1.082721 |
| C24 | C26 | 1.387557 |
| C25 | C27 | 1.387582 |
| C25 | H44 | 1.082523 |
| C26 | H45 | 1.082033 |
| C26 | C28 | 1.388766 |
| C27 | H46 | 1.082004 |
| C27 | C28 | 1.387859 |
| C28 | H47 | 1.081691 |
Solvation input
| CPCM Dielectric | -0.03596652Eh |
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 | -2050.67308168 | Eh |
| Nuclear Repulsion | 2680.70896252 | Eh |
| Electronic Energy | -4731.38204419 | Eh |
| One Electron Energy | -8136.82241800 | Eh |
| Two Electron Energy | 3405.44037381 | Eh |
| Potential Energy | -4095.12495302 | Eh |
| Kinetic Energy | 2044.45187134 | Eh |
| Virial Ratio | 2.00304297 | |
| Dispersion correction | -0.022835895 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.03144 | -14.09269 | -0.06125 |
| y | -30.18960 | 29.65958 | -0.53002 |
| z | -13.88054 | 12.24861 | -1.63193 |
| μ [Debye] | 4.36410 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67308168 | Eh |
| Final Single Point Energy | -2050.69591757 | |
| CPCM Dielectric | -0.03596652 | Eh |
| Nuclear Repulsion | 2680.70896252 | Eh |
| Dispersion correction | -0.022835895 | Eh |
Report data
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