GENERAL INFO
| Title: | Cypermethrin_theta_CONF187_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421486 |
| 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 | 1.718900 |
| Cl2 | C14 | 1.720164 |
| O3 | C15 | 1.411417 |
| O3 | C13 | 1.348711 |
| O4 | C13 | 1.202720 |
| O5 | C23 | 1.371349 |
| O5 | C20 | 1.365601 |
| N6 | C17 | 1.148101 |
| C7 | C9 | 1.523449 |
| C7 | C8 | 1.488012 |
| C7 | C10 | 1.507730 |
| C7 | C11 | 1.509494 |
| C8 | C9 | 1.513890 |
| C8 | H29 | 1.087669 |
| C8 | C12 | 1.479272 |
| C9 | H30 | 1.083762 |
| C9 | C13 | 1.469156 |
| C10 | H31 | 1.091950 |
| C10 | H33 | 1.091202 |
| C10 | H32 | 1.087369 |
| C11 | H36 | 1.090696 |
| C11 | H35 | 1.091664 |
| C11 | H34 | 1.091860 |
| C12 | H37 | 1.084177 |
| C12 | C14 | 1.325058 |
| C15 | H38 | 1.095404 |
| C15 | C17 | 1.465294 |
| C15 | C16 | 1.516602 |
| C16 | C19 | 1.390606 |
| C16 | C18 | 1.385700 |
| C18 | C20 | 1.391257 |
| C18 | H39 | 1.082701 |
| C19 | C21 | 1.384490 |
| C19 | H40 | 1.083346 |
| C20 | C22 | 1.385469 |
| C21 | H41 | 1.081874 |
| C21 | C22 | 1.387344 |
| C22 | H42 | 1.082574 |
| C23 | C24 | 1.389559 |
| C23 | C25 | 1.386588 |
| C24 | H43 | 1.083213 |
| C24 | C26 | 1.386963 |
| C25 | C27 | 1.388507 |
| C25 | H44 | 1.082809 |
| C26 | H45 | 1.082435 |
| C26 | C28 | 1.389174 |
| C27 | C28 | 1.387947 |
| C27 | H46 | 1.082389 |
| C28 | H47 | 1.082099 |
Solvation input
| CPCM Dielectric | -0.03002569Eh |
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 | -2050.68288520 | Eh |
| Nuclear Repulsion | 2834.12359686 | Eh |
| Electronic Energy | -4884.80648206 | Eh |
| One Electron Energy | -8443.46600368 | Eh |
| Two Electron Energy | 3558.65952162 | Eh |
| Potential Energy | -4095.16309795 | Eh |
| Kinetic Energy | 2044.48021276 | Eh |
| Virial Ratio | 2.00303386 | |
| Dispersion correction | -0.026857855 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.43049 | -2.86767 | 1.56282 |
| y | 26.93979 | -26.34993 | 0.58986 |
| z | 27.70598 | -25.51866 | 2.18732 |
| μ [Debye] | 6.99558 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6828852 | Eh |
| Final Single Point Energy | -2050.70974305 | |
| CPCM Dielectric | -0.03002569 | Eh |
| Nuclear Repulsion | 2834.12359686 | Eh |
| Dispersion correction | -0.026857855 | Eh |
Report data
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