GENERAL INFO
| Title: | Cypermethrin_theta_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457772 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721681 |
| Cl2 | C14 | 1.722676 |
| O3 | C15 | 1.419923 |
| O3 | C13 | 1.345629 |
| O4 | C13 | 1.202583 |
| O5 | C20 | 1.361509 |
| O5 | C23 | 1.372297 |
| N6 | C17 | 1.148324 |
| C7 | C9 | 1.518886 |
| C7 | C11 | 1.508866 |
| C7 | C8 | 1.505185 |
| C7 | C10 | 1.508954 |
| C8 | C9 | 1.509054 |
| C8 | C12 | 1.467951 |
| C8 | H29 | 1.084176 |
| C9 | H30 | 1.084593 |
| C9 | C13 | 1.473073 |
| C10 | H33 | 1.091708 |
| C10 | H32 | 1.091872 |
| C10 | H31 | 1.088102 |
| C11 | H34 | 1.091485 |
| C11 | H35 | 1.089348 |
| C11 | H36 | 1.091693 |
| C12 | C14 | 1.326997 |
| C12 | H37 | 1.083634 |
| C15 | H38 | 1.095423 |
| C15 | C17 | 1.464634 |
| C15 | C16 | 1.513038 |
| C16 | C18 | 1.387563 |
| C16 | C19 | 1.386756 |
| C18 | C20 | 1.387017 |
| C18 | H39 | 1.083471 |
| C19 | H40 | 1.082497 |
| C19 | C21 | 1.387071 |
| C20 | C22 | 1.390616 |
| C21 | C22 | 1.386270 |
| C21 | H41 | 1.081966 |
| C22 | H42 | 1.082223 |
| C23 | C24 | 1.388904 |
| C23 | C25 | 1.385408 |
| C24 | C26 | 1.386484 |
| C24 | H43 | 1.083042 |
| C25 | C27 | 1.388664 |
| C25 | H44 | 1.082824 |
| C26 | H45 | 1.082335 |
| C26 | C28 | 1.389028 |
| C27 | H46 | 1.082106 |
| C27 | C28 | 1.387381 |
| C28 | H47 | 1.081992 |
Solvation input
| CPCM Dielectric | -0.03150088Eh |
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 | -2050.68574789 | Eh |
| Nuclear Repulsion | 2720.93880548 | Eh |
| Electronic Energy | -4771.62455337 | Eh |
| One Electron Energy | -8217.22770747 | Eh |
| Two Electron Energy | 3445.60315410 | Eh |
| Potential Energy | -4095.16802161 | Eh |
| Kinetic Energy | 2044.48227372 | Eh |
| Virial Ratio | 2.00303425 | |
| Dispersion correction | -0.024906942 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.91171 | 2.77052 | 0.85881 |
| y | 42.01887 | -40.59675 | 1.42212 |
| z | 2.85294 | -1.94766 | 0.90528 |
| μ [Debye] | 4.80898 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68574789 | Eh |
| Final Single Point Energy | -2050.71065483 | |
| CPCM Dielectric | -0.03150088 | Eh |
| Nuclear Repulsion | 2720.93880548 | Eh |
| Dispersion correction | -0.024906942 | Eh |
Report data
This HTML file
