GENERAL INFO
| Title: | Cypermethrin_theta_CONF30_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421347 |
| 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 | 1.721474 |
| Cl2 | C14 | 1.722101 |
| O3 | C13 | 1.344936 |
| O3 | C15 | 1.428115 |
| O4 | C13 | 1.205823 |
| O5 | C20 | 1.368893 |
| O5 | C23 | 1.375222 |
| N6 | C17 | 1.149820 |
| C7 | C9 | 1.518495 |
| C7 | C11 | 1.509454 |
| C7 | C8 | 1.499849 |
| C7 | C10 | 1.509344 |
| C8 | C9 | 1.517657 |
| C8 | C12 | 1.468101 |
| C8 | H29 | 1.084072 |
| C9 | C13 | 1.470904 |
| C9 | H30 | 1.083879 |
| C10 | H33 | 1.087000 |
| C10 | H32 | 1.091124 |
| C10 | H31 | 1.091581 |
| C11 | H34 | 1.090872 |
| C11 | H36 | 1.091257 |
| C11 | H35 | 1.088905 |
| C12 | C14 | 1.326705 |
| C12 | H37 | 1.083472 |
| C15 | H38 | 1.094007 |
| C15 | C17 | 1.462403 |
| C15 | C16 | 1.507846 |
| C16 | C19 | 1.391219 |
| C16 | C18 | 1.386701 |
| C18 | H39 | 1.082602 |
| C18 | C20 | 1.388584 |
| C19 | H40 | 1.083158 |
| C19 | C21 | 1.385235 |
| C20 | C22 | 1.386230 |
| C21 | H41 | 1.081565 |
| C21 | C22 | 1.388006 |
| C22 | H42 | 1.082362 |
| C23 | C24 | 1.387122 |
| C23 | C25 | 1.390469 |
| C24 | H43 | 1.082740 |
| C24 | C26 | 1.387871 |
| C25 | C27 | 1.387376 |
| C25 | H44 | 1.083024 |
| C26 | H45 | 1.082101 |
| C26 | C28 | 1.388136 |
| C27 | H46 | 1.082576 |
| C27 | C28 | 1.388898 |
| C28 | H47 | 1.081701 |
Solvation input
| CPCM Dielectric | -0.03612501Eh |
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 | -2050.67284593 | Eh |
| Nuclear Repulsion | 2769.15087476 | Eh |
| Electronic Energy | -4819.82372069 | Eh |
| One Electron Energy | -8313.39782405 | Eh |
| Two Electron Energy | 3493.57410337 | Eh |
| Potential Energy | -4095.12317850 | Eh |
| Kinetic Energy | 2044.45033257 | Eh |
| Virial Ratio | 2.00304361 | |
| Dispersion correction | -0.025469246 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.09968 | 8.08537 | 0.98569 |
| y | 29.88656 | -29.07497 | 0.81160 |
| z | -14.66859 | 12.94590 | -1.72269 |
| μ [Debye] | 5.45033 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67284593 | Eh |
| Final Single Point Energy | -2050.69831518 | |
| CPCM Dielectric | -0.03612501 | Eh |
| Nuclear Repulsion | 2769.15087476 | Eh |
| Dispersion correction | -0.025469246 | Eh |
Report data
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