GENERAL INFO
| Title: | Cypermethrin_theta_CONF139_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457815 |
| 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 | 1.721499 |
| Cl2 | C14 | 1.721979 |
| O3 | C15 | 1.419800 |
| O3 | C13 | 1.344968 |
| O4 | C13 | 1.205263 |
| O5 | C23 | 1.375079 |
| O5 | C20 | 1.366473 |
| N6 | C17 | 1.149944 |
| C7 | C10 | 1.508940 |
| C7 | C11 | 1.508905 |
| C7 | C9 | 1.518874 |
| C7 | C8 | 1.500841 |
| C8 | C12 | 1.467544 |
| C8 | H29 | 1.083923 |
| C8 | C9 | 1.516052 |
| C9 | C13 | 1.470774 |
| C9 | H30 | 1.083844 |
| C10 | H33 | 1.087369 |
| C10 | H32 | 1.090951 |
| C10 | H31 | 1.091569 |
| C11 | H36 | 1.091287 |
| C11 | H35 | 1.089098 |
| C11 | H34 | 1.090988 |
| C12 | C14 | 1.326847 |
| C12 | H37 | 1.083483 |
| C15 | H38 | 1.095231 |
| C15 | C17 | 1.463050 |
| C15 | C16 | 1.512305 |
| C16 | C19 | 1.389723 |
| C16 | C18 | 1.385397 |
| C18 | H39 | 1.083508 |
| C18 | C20 | 1.388469 |
| C19 | C21 | 1.386072 |
| C19 | H40 | 1.082195 |
| C20 | C22 | 1.388755 |
| C21 | H41 | 1.081639 |
| C21 | C22 | 1.387414 |
| C22 | H42 | 1.082138 |
| C23 | C25 | 1.389473 |
| C23 | C24 | 1.386577 |
| C24 | C26 | 1.388179 |
| C24 | H43 | 1.082582 |
| C25 | C27 | 1.387237 |
| C25 | H44 | 1.082791 |
| C26 | H45 | 1.082031 |
| C26 | C28 | 1.387865 |
| C27 | C28 | 1.389124 |
| C27 | H46 | 1.082141 |
| C28 | H47 | 1.081742 |
Solvation input
| CPCM Dielectric | -0.03793309Eh |
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 | -2050.67278693 | Eh |
| Nuclear Repulsion | 2649.69550319 | Eh |
| Electronic Energy | -4700.36829012 | Eh |
| One Electron Energy | -8074.84517689 | Eh |
| Two Electron Energy | 3374.47688677 | Eh |
| Potential Energy | -4095.12822008 | Eh |
| Kinetic Energy | 2044.45543316 | Eh |
| Virial Ratio | 2.00304108 | |
| Dispersion correction | -0.023291932 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.67725 | 7.43845 | 0.76121 |
| y | 39.48230 | -38.44561 | 1.03669 |
| z | -16.61738 | 14.74244 | -1.87494 |
| μ [Debye] | 5.77921 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67278693 | Eh |
| Final Single Point Energy | -2050.69607886 | |
| CPCM Dielectric | -0.03793309 | Eh |
| Nuclear Repulsion | 2649.69550319 | Eh |
| Dispersion correction | -0.023291932 | Eh |
Report data
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