GENERAL INFO
| Title: | Cypermethrin_zeta_CONF6_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458314 |
| 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 | 1.721177 |
| Cl2 | C14 | 1.723103 |
| O3 | C15 | 1.412946 |
| O3 | C13 | 1.348381 |
| O4 | C13 | 1.203895 |
| O5 | C20 | 1.365240 |
| O5 | C23 | 1.374395 |
| N6 | C17 | 1.150227 |
| C7 | C9 | 1.519122 |
| C7 | C8 | 1.502260 |
| C7 | C10 | 1.507800 |
| C7 | C11 | 1.508592 |
| C8 | C9 | 1.513563 |
| C8 | H29 | 1.084126 |
| C8 | C12 | 1.467843 |
| C9 | C13 | 1.470481 |
| C9 | H30 | 1.083953 |
| C10 | H32 | 1.091257 |
| C10 | H31 | 1.092087 |
| C10 | H33 | 1.087836 |
| C11 | H35 | 1.088895 |
| C11 | H34 | 1.091431 |
| C11 | H36 | 1.091214 |
| C12 | H37 | 1.083495 |
| C12 | C14 | 1.326575 |
| C15 | H38 | 1.095387 |
| C15 | C17 | 1.465082 |
| C15 | C16 | 1.518284 |
| C16 | C19 | 1.389259 |
| C16 | C18 | 1.387045 |
| C18 | H39 | 1.081460 |
| C18 | C20 | 1.391276 |
| C19 | H40 | 1.083156 |
| C19 | C21 | 1.385593 |
| C20 | C22 | 1.388226 |
| C21 | H41 | 1.081658 |
| C21 | C22 | 1.385515 |
| C22 | H42 | 1.082450 |
| C23 | C25 | 1.389119 |
| C23 | C24 | 1.386991 |
| C24 | C26 | 1.387946 |
| C24 | H43 | 1.082653 |
| C25 | H44 | 1.082845 |
| C25 | C27 | 1.387409 |
| C26 | C28 | 1.387814 |
| C26 | H45 | 1.082091 |
| C27 | C28 | 1.389082 |
| C27 | H46 | 1.081991 |
| C28 | H47 | 1.081706 |
Solvation input
| CPCM Dielectric | -0.03648822Eh |
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 | -2050.67227431 | Eh |
| Nuclear Repulsion | 2804.96781320 | Eh |
| Electronic Energy | -4855.64008751 | Eh |
| One Electron Energy | -8384.57826313 | Eh |
| Two Electron Energy | 3528.93817563 | Eh |
| Potential Energy | -4095.10543691 | Eh |
| Kinetic Energy | 2044.43316260 | Eh |
| Virial Ratio | 2.00305176 | |
| Dispersion correction | -0.027149964 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.60258 | -5.77131 | -1.16873 |
| y | -35.07808 | 33.75922 | -1.31886 |
| z | 8.05394 | -7.31969 | 0.73424 |
| μ [Debye] | 4.85240 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67227431 | Eh |
| Final Single Point Energy | -2050.69942427 | |
| CPCM Dielectric | -0.03648822 | Eh |
| Nuclear Repulsion | 2804.9678132 | Eh |
| Dispersion correction | -0.027149964 | Eh |
Report data
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