GENERAL INFO
| Title: | Cypermethrin_theta_CONF71_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421310 |
| 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 | 1.722507 |
| Cl2 | C14 | 1.722444 |
| O3 | C15 | 1.425842 |
| O3 | C13 | 1.344226 |
| O4 | C13 | 1.205383 |
| O5 | C20 | 1.370828 |
| O5 | C23 | 1.376648 |
| N6 | C17 | 1.149893 |
| C7 | C10 | 1.508771 |
| C7 | C8 | 1.499163 |
| C7 | C11 | 1.509462 |
| C7 | C9 | 1.516990 |
| C8 | C12 | 1.466703 |
| C8 | H29 | 1.084227 |
| C8 | C9 | 1.519988 |
| C9 | H30 | 1.083680 |
| C9 | C13 | 1.470497 |
| C10 | H31 | 1.091085 |
| C10 | H33 | 1.087230 |
| C10 | H32 | 1.090919 |
| C11 | H35 | 1.091149 |
| C11 | H34 | 1.089080 |
| C11 | H36 | 1.090795 |
| C12 | H37 | 1.083427 |
| C12 | C14 | 1.327000 |
| C15 | H38 | 1.092117 |
| C15 | C17 | 1.465844 |
| C15 | C16 | 1.509588 |
| C16 | C19 | 1.391365 |
| C16 | C18 | 1.386715 |
| C18 | H39 | 1.081945 |
| C18 | C20 | 1.388016 |
| C19 | C21 | 1.385461 |
| C19 | H40 | 1.082515 |
| C20 | C22 | 1.385603 |
| C21 | C22 | 1.387566 |
| C21 | H41 | 1.081420 |
| C22 | H42 | 1.082392 |
| C23 | C25 | 1.386605 |
| C23 | C24 | 1.389938 |
| C24 | H43 | 1.082684 |
| C24 | C26 | 1.386876 |
| C25 | H44 | 1.082414 |
| C25 | C27 | 1.388369 |
| C26 | H45 | 1.082082 |
| C26 | C28 | 1.388646 |
| C27 | H46 | 1.081998 |
| C27 | C28 | 1.387560 |
| C28 | H47 | 1.081641 |
Solvation input
| CPCM Dielectric | -0.03977647Eh |
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 | -2050.67087486 | Eh |
| Nuclear Repulsion | 2862.67458781 | Eh |
| Electronic Energy | -4913.34546267 | Eh |
| One Electron Energy | -8501.69963363 | Eh |
| Two Electron Energy | 3588.35417095 | Eh |
| Potential Energy | -4095.13733788 | Eh |
| Kinetic Energy | 2044.46646301 | Eh |
| Virial Ratio | 2.00303473 | |
| Dispersion correction | -0.026181675 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.08142 | 11.63622 | -0.44520 |
| y | -7.19146 | 5.36737 | -1.82409 |
| z | -14.42003 | 16.50010 | 2.08007 |
| μ [Debye] | 7.12256 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67087486 | Eh |
| Final Single Point Energy | -2050.69705654 | |
| CPCM Dielectric | -0.03977647 | Eh |
| Nuclear Repulsion | 2862.67458781 | Eh |
| Dispersion correction | -0.026181675 | Eh |
Report data
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