GENERAL INFO
| Title: | Cypermethrin_theta_CONF109_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421535 |
| 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 | 1.720956 |
| Cl2 | C14 | 1.722764 |
| O3 | C15 | 1.415120 |
| O3 | C13 | 1.345700 |
| O4 | C13 | 1.202885 |
| O5 | C23 | 1.369235 |
| O5 | C20 | 1.363507 |
| N6 | C17 | 1.148347 |
| C7 | C10 | 1.508894 |
| C7 | C8 | 1.500916 |
| C7 | C9 | 1.518512 |
| C7 | C11 | 1.509412 |
| C8 | H29 | 1.084061 |
| C8 | C12 | 1.468229 |
| C8 | C9 | 1.516822 |
| C9 | H30 | 1.084135 |
| C9 | C13 | 1.472504 |
| C10 | H32 | 1.087490 |
| C10 | H31 | 1.091378 |
| C10 | H33 | 1.091881 |
| C11 | H35 | 1.089242 |
| C11 | H36 | 1.091624 |
| C11 | H34 | 1.091319 |
| C12 | C14 | 1.326983 |
| C12 | H37 | 1.083575 |
| C15 | H38 | 1.095381 |
| C15 | C16 | 1.514814 |
| C15 | C17 | 1.464778 |
| C16 | C19 | 1.388827 |
| C16 | C18 | 1.387305 |
| C18 | C20 | 1.388780 |
| C18 | H39 | 1.084084 |
| C19 | C21 | 1.387062 |
| C19 | H40 | 1.081890 |
| C20 | C22 | 1.387618 |
| C21 | C22 | 1.385736 |
| C21 | H41 | 1.081985 |
| C22 | H42 | 1.082673 |
| C23 | C25 | 1.390092 |
| C23 | C24 | 1.388253 |
| C24 | H43 | 1.083042 |
| C24 | C26 | 1.387131 |
| C25 | C27 | 1.387765 |
| C25 | H44 | 1.082802 |
| C26 | H45 | 1.082449 |
| C26 | C28 | 1.388309 |
| C27 | C28 | 1.388167 |
| C27 | H46 | 1.082543 |
| C28 | H47 | 1.082027 |
Solvation input
| CPCM Dielectric | -0.03197146Eh |
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 | -2050.68639976 | Eh |
| Nuclear Repulsion | 2663.06137659 | Eh |
| Electronic Energy | -4713.74777636 | Eh |
| One Electron Energy | -8101.30381480 | Eh |
| Two Electron Energy | 3387.55603844 | Eh |
| Potential Energy | -4095.14952968 | Eh |
| Kinetic Energy | 2044.46312992 | Eh |
| Virial Ratio | 2.00304396 | |
| Dispersion correction | -0.023430314 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.24135 | 25.24258 | -0.99877 |
| y | 26.34883 | -26.61009 | -0.26126 |
| z | -4.83374 | 3.69696 | -1.13679 |
| μ [Debye] | 3.90320 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68639976 | Eh |
| Final Single Point Energy | -2050.70983008 | |
| CPCM Dielectric | -0.03197146 | Eh |
| Nuclear Repulsion | 2663.06137659 | Eh |
| Dispersion correction | -0.023430314 | Eh |
Report data
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