GENERAL INFO
| Title: | Cypermethrin_theta_CONF102_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421379 |
| 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 | 1.721147 |
| Cl2 | C14 | 1.722430 |
| O3 | C15 | 1.418167 |
| O3 | C13 | 1.345332 |
| O4 | C13 | 1.205075 |
| O5 | C20 | 1.368104 |
| O5 | C23 | 1.374172 |
| N6 | C17 | 1.150434 |
| C7 | C8 | 1.500591 |
| C7 | C9 | 1.517848 |
| C7 | C10 | 1.508751 |
| C7 | C11 | 1.508833 |
| C8 | C12 | 1.467472 |
| C8 | H29 | 1.084087 |
| C8 | C9 | 1.516680 |
| C9 | H30 | 1.083839 |
| C9 | C13 | 1.470440 |
| C10 | H33 | 1.090954 |
| C10 | H31 | 1.087319 |
| C10 | H32 | 1.091478 |
| C11 | H36 | 1.088949 |
| C11 | H35 | 1.090915 |
| C11 | H34 | 1.091240 |
| C12 | H37 | 1.083391 |
| C12 | C14 | 1.326779 |
| C15 | C16 | 1.512713 |
| C15 | C17 | 1.463936 |
| C15 | H38 | 1.095077 |
| C16 | C19 | 1.389700 |
| C16 | C18 | 1.386454 |
| C18 | C20 | 1.389220 |
| C18 | H39 | 1.083508 |
| C19 | H40 | 1.081923 |
| C19 | C21 | 1.386374 |
| C20 | C22 | 1.386847 |
| C21 | H41 | 1.081564 |
| C21 | C22 | 1.386708 |
| C22 | H42 | 1.082416 |
| C23 | C25 | 1.389412 |
| C23 | C24 | 1.387572 |
| C24 | C26 | 1.387622 |
| C24 | H43 | 1.082555 |
| C25 | C27 | 1.387684 |
| C25 | H44 | 1.082585 |
| C26 | C28 | 1.387972 |
| C26 | H45 | 1.082065 |
| C27 | C28 | 1.388518 |
| C27 | H46 | 1.082006 |
| C28 | H47 | 1.081648 |
Solvation input
| CPCM Dielectric | -0.03760896Eh |
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 | -2050.67288466 | Eh |
| Nuclear Repulsion | 2669.44430733 | Eh |
| Electronic Energy | -4720.11719198 | Eh |
| One Electron Energy | -8114.19774436 | Eh |
| Two Electron Energy | 3394.08055237 | Eh |
| Potential Energy | -4095.12535091 | Eh |
| Kinetic Energy | 2044.45246626 | Eh |
| Virial Ratio | 2.00304258 | |
| Dispersion correction | -0.023346107 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.23706 | 23.49692 | -0.74014 |
| y | 26.36142 | -26.53635 | -0.17493 |
| z | -8.08087 | 6.80209 | -1.27879 |
| μ [Debye] | 3.78182 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67288466 | Eh |
| Final Single Point Energy | -2050.69623076 | |
| CPCM Dielectric | -0.03760896 | Eh |
| Nuclear Repulsion | 2669.44430733 | Eh |
| Dispersion correction | -0.023346107 | Eh |
Report data
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