GENERAL INFO
| Title: | Cypermethrin_theta_CONF96_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421384 |
| 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 | 1.721404 |
| Cl2 | C14 | 1.723067 |
| O3 | C15 | 1.426454 |
| O3 | C13 | 1.343951 |
| O4 | C13 | 1.203840 |
| O5 | C20 | 1.363106 |
| O5 | C23 | 1.372329 |
| N6 | C17 | 1.148294 |
| C7 | C11 | 1.510096 |
| C7 | C8 | 1.499647 |
| C7 | C10 | 1.509139 |
| C7 | C9 | 1.516693 |
| C8 | C12 | 1.467286 |
| C8 | H29 | 1.084059 |
| C8 | C9 | 1.519950 |
| C9 | H30 | 1.083977 |
| C9 | C13 | 1.472644 |
| C10 | H33 | 1.091574 |
| C10 | H32 | 1.091616 |
| C10 | H31 | 1.087062 |
| C11 | H35 | 1.091453 |
| C11 | H36 | 1.089350 |
| C11 | H34 | 1.091666 |
| C12 | H37 | 1.083539 |
| C12 | C14 | 1.326900 |
| C15 | C17 | 1.464441 |
| C15 | C16 | 1.507856 |
| C15 | H38 | 1.093881 |
| C16 | C19 | 1.387610 |
| C16 | C18 | 1.390289 |
| C18 | C20 | 1.386801 |
| C18 | H39 | 1.084168 |
| C19 | H40 | 1.082161 |
| C19 | C21 | 1.388261 |
| C20 | C22 | 1.389695 |
| C21 | H41 | 1.081934 |
| C21 | C22 | 1.384953 |
| C22 | H42 | 1.082794 |
| C23 | C25 | 1.389805 |
| C23 | C24 | 1.386236 |
| C24 | C26 | 1.388548 |
| C24 | H43 | 1.082946 |
| C25 | C27 | 1.386625 |
| C25 | H44 | 1.083185 |
| C26 | H45 | 1.082447 |
| C26 | C28 | 1.387689 |
| C27 | C28 | 1.389038 |
| C27 | H46 | 1.082505 |
| C28 | H47 | 1.082051 |
Solvation input
| CPCM Dielectric | -0.02987988Eh |
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 | -2050.68668412 | Eh |
| Nuclear Repulsion | 2685.75248264 | Eh |
| Electronic Energy | -4736.43916677 | Eh |
| One Electron Energy | -8147.02967234 | Eh |
| Two Electron Energy | 3410.59050557 | Eh |
| Potential Energy | -4095.15657256 | Eh |
| Kinetic Energy | 2044.46988844 | Eh |
| Virial Ratio | 2.00304079 | |
| Dispersion correction | -0.023149205 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.42928 | 10.38622 | -0.04305 |
| y | 28.08924 | -27.94095 | 0.14829 |
| z | 23.32131 | -21.51933 | 1.80198 |
| μ [Debye] | 4.59706 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68668412 | Eh |
| Final Single Point Energy | -2050.70983333 | |
| CPCM Dielectric | -0.02987988 | Eh |
| Nuclear Repulsion | 2685.75248264 | Eh |
| Dispersion correction | -0.023149205 | Eh |
Report data
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