GENERAL INFO
| Title: | Cypermethrin_theta_CONF7_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421312 |
| 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 | 1.721773 |
| Cl2 | C14 | 1.723036 |
| O3 | C13 | 1.347929 |
| O3 | C15 | 1.413414 |
| O4 | C13 | 1.204010 |
| O5 | C20 | 1.364782 |
| O5 | C23 | 1.376222 |
| N6 | C17 | 1.150400 |
| C7 | C9 | 1.518231 |
| C7 | C8 | 1.503645 |
| C7 | C10 | 1.508233 |
| C7 | C11 | 1.508683 |
| C8 | C9 | 1.510887 |
| C8 | H29 | 1.084160 |
| C8 | C12 | 1.468793 |
| C9 | H30 | 1.084197 |
| C9 | C13 | 1.471606 |
| C10 | H33 | 1.091340 |
| C10 | H31 | 1.091169 |
| C10 | H32 | 1.088049 |
| C11 | H34 | 1.091280 |
| C11 | H35 | 1.091549 |
| C11 | H36 | 1.089038 |
| C12 | C14 | 1.326452 |
| C12 | H37 | 1.083503 |
| C15 | H38 | 1.095440 |
| C15 | C17 | 1.465225 |
| C15 | C16 | 1.517523 |
| C16 | C19 | 1.388502 |
| C16 | C18 | 1.387789 |
| C18 | H39 | 1.081610 |
| C18 | C20 | 1.391359 |
| C19 | H40 | 1.083055 |
| C19 | C21 | 1.386015 |
| C20 | C22 | 1.389233 |
| C21 | C22 | 1.384738 |
| C21 | H41 | 1.081649 |
| C22 | H42 | 1.082427 |
| C23 | C25 | 1.388708 |
| C23 | C24 | 1.386058 |
| C24 | C26 | 1.388339 |
| C24 | H43 | 1.082552 |
| C25 | H44 | 1.082907 |
| C25 | C27 | 1.387119 |
| C26 | C28 | 1.387600 |
| C26 | H45 | 1.081986 |
| C27 | C28 | 1.389504 |
| C27 | H46 | 1.081978 |
| C28 | H47 | 1.081716 |
Solvation input
| CPCM Dielectric | -0.03697190Eh |
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 | -2050.67215529 | Eh |
| Nuclear Repulsion | 2808.70204213 | Eh |
| Electronic Energy | -4859.37419742 | Eh |
| One Electron Energy | -8392.11232562 | Eh |
| Two Electron Energy | 3532.73812820 | Eh |
| Potential Energy | -4095.10699048 | Eh |
| Kinetic Energy | 2044.43483519 | Eh |
| Virial Ratio | 2.00305088 | |
| Dispersion correction | -0.027474465 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.50763 | 6.66993 | 1.16230 |
| y | 34.35619 | -33.17786 | 1.17832 |
| z | 3.84498 | -3.35936 | 0.48563 |
| μ [Debye] | 4.38430 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67215529 | Eh |
| Final Single Point Energy | -2050.69962975 | |
| CPCM Dielectric | -0.0369719 | Eh |
| Nuclear Repulsion | 2808.70204213 | Eh |
| Dispersion correction | -0.027474465 | Eh |
Report data
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