GENERAL INFO
| Title: | Cypermethrin_theta_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421511 |
| 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 | 1.721110 |
| Cl2 | C14 | 1.723438 |
| O3 | C15 | 1.416494 |
| O3 | C13 | 1.340242 |
| O4 | C13 | 1.204232 |
| O5 | C20 | 1.361874 |
| O5 | C23 | 1.368725 |
| N6 | C17 | 1.148371 |
| C7 | C11 | 1.510166 |
| C7 | C8 | 1.498740 |
| C7 | C9 | 1.517223 |
| C7 | C10 | 1.510056 |
| C8 | H29 | 1.083263 |
| C8 | C12 | 1.467877 |
| C8 | C9 | 1.522844 |
| C9 | C13 | 1.473213 |
| C9 | H30 | 1.084086 |
| C10 | H33 | 1.091566 |
| C10 | H32 | 1.087405 |
| C10 | H31 | 1.091529 |
| C11 | H36 | 1.089521 |
| C11 | H35 | 1.091344 |
| C11 | H34 | 1.091571 |
| C12 | C14 | 1.327534 |
| C12 | H37 | 1.083450 |
| C15 | H38 | 1.095149 |
| C15 | C17 | 1.465254 |
| C15 | C16 | 1.512546 |
| C16 | C18 | 1.389548 |
| C16 | C19 | 1.386787 |
| C18 | C20 | 1.388113 |
| C18 | H39 | 1.083095 |
| C19 | H40 | 1.082623 |
| C19 | C21 | 1.387465 |
| C20 | C22 | 1.389926 |
| C21 | H41 | 1.081907 |
| C21 | C22 | 1.384612 |
| C22 | H42 | 1.082704 |
| C23 | C25 | 1.389934 |
| C23 | C24 | 1.387860 |
| C24 | H43 | 1.082917 |
| C24 | C26 | 1.386667 |
| C25 | C27 | 1.387682 |
| C25 | H44 | 1.082810 |
| C26 | C28 | 1.387820 |
| C26 | H45 | 1.082348 |
| C27 | C28 | 1.388504 |
| C27 | H46 | 1.082448 |
| C28 | H47 | 1.082041 |
Solvation input
| CPCM Dielectric | -0.03175328Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68366079 | Eh |
| Nuclear Repulsion | 2898.70190635 | Eh |
| Electronic Energy | -4949.38556714 | Eh |
| One Electron Energy | -8572.96384202 | Eh |
| Two Electron Energy | 3623.57827488 | Eh |
| Potential Energy | -4095.15329477 | Eh |
| Kinetic Energy | 2044.46963398 | Eh |
| Virial Ratio | 2.00303943 | |
| Dispersion correction | -0.027000637 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.70514 | 13.92782 | 0.22268 |
| y | -11.57484 | 10.45814 | -1.11670 |
| z | -3.69059 | 4.33814 | 0.64755 |
| μ [Debye] | 3.32958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68366079 | Eh |
| Final Single Point Energy | -2050.71066142 | |
| CPCM Dielectric | -0.03175328 | Eh |
| Nuclear Repulsion | 2898.70190635 | Eh |
| Dispersion correction | -0.027000637 | Eh |
Report data
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