GENERAL INFO
| Title: | Cypermethrin_theta_CONF306_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421455 |
| 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 | 1.719412 |
| Cl2 | C14 | 1.720394 |
| O3 | C13 | 1.345891 |
| O3 | C15 | 1.414783 |
| O4 | C13 | 1.203465 |
| O5 | C20 | 1.362437 |
| O5 | C23 | 1.370262 |
| N6 | C17 | 1.148433 |
| C7 | C8 | 1.489518 |
| C7 | C9 | 1.525068 |
| C7 | C10 | 1.508310 |
| C7 | C11 | 1.508809 |
| C8 | C12 | 1.479754 |
| C8 | H29 | 1.087481 |
| C8 | C9 | 1.509733 |
| C9 | C13 | 1.469575 |
| C9 | H30 | 1.084133 |
| C10 | H33 | 1.091651 |
| C10 | H32 | 1.091756 |
| C10 | H31 | 1.087856 |
| C11 | H35 | 1.091455 |
| C11 | H34 | 1.092001 |
| C11 | H36 | 1.090686 |
| C12 | C14 | 1.325115 |
| C12 | H37 | 1.084210 |
| C15 | C17 | 1.465099 |
| C15 | H38 | 1.095606 |
| C15 | C16 | 1.514710 |
| C16 | C18 | 1.387292 |
| C16 | C19 | 1.388565 |
| C18 | C20 | 1.389075 |
| C18 | H39 | 1.083789 |
| C19 | H40 | 1.082069 |
| C19 | C21 | 1.387323 |
| C20 | C22 | 1.388044 |
| C21 | C22 | 1.385425 |
| C21 | H41 | 1.081996 |
| C22 | H42 | 1.082712 |
| C23 | C24 | 1.389919 |
| C23 | C25 | 1.386884 |
| C24 | H43 | 1.083115 |
| C24 | C26 | 1.387045 |
| C25 | C27 | 1.387963 |
| C25 | H44 | 1.082918 |
| C26 | H45 | 1.082515 |
| C26 | C28 | 1.388931 |
| C27 | C28 | 1.387835 |
| C27 | H46 | 1.082478 |
| C28 | H47 | 1.082084 |
Solvation input
| CPCM Dielectric | -0.03108896Eh |
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 | -2050.68430532 | Eh |
| Nuclear Repulsion | 2719.47163816 | Eh |
| Electronic Energy | -4770.15594348 | Eh |
| One Electron Energy | -8214.52108019 | Eh |
| Two Electron Energy | 3444.36513672 | Eh |
| Potential Energy | -4095.16488873 | Eh |
| Kinetic Energy | 2044.48058341 | Eh |
| Virial Ratio | 2.00303438 | |
| Dispersion correction | -0.024603229 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.87015 | 23.18800 | -0.68215 |
| y | 21.67451 | -22.23457 | -0.56006 |
| z | -14.13679 | 12.40516 | -1.73164 |
| μ [Debye] | 4.94023 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68430532 | Eh |
| Final Single Point Energy | -2050.70890855 | |
| CPCM Dielectric | -0.03108896 | Eh |
| Nuclear Repulsion | 2719.47163816 | Eh |
| Dispersion correction | -0.024603229 | Eh |
Report data
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