GENERAL INFO
| Title: | Cypermethrin_theta_CONF213_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457704 |
| 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 | 1.720974 |
| Cl2 | C14 | 1.723120 |
| O3 | C13 | 1.345873 |
| O3 | C15 | 1.423968 |
| O4 | C13 | 1.203149 |
| O5 | C23 | 1.369427 |
| O5 | C20 | 1.360520 |
| N6 | C17 | 1.148568 |
| C7 | C11 | 1.509735 |
| C7 | C9 | 1.516546 |
| C7 | C8 | 1.500176 |
| C7 | C10 | 1.508789 |
| C8 | C9 | 1.519730 |
| C8 | H29 | 1.084218 |
| C8 | C12 | 1.467519 |
| C9 | H30 | 1.083907 |
| C9 | C13 | 1.472279 |
| C10 | H32 | 1.091296 |
| C10 | H31 | 1.091529 |
| C10 | H33 | 1.087020 |
| C11 | H34 | 1.091331 |
| C11 | H35 | 1.089334 |
| C11 | H36 | 1.091512 |
| C12 | H37 | 1.083509 |
| C12 | C14 | 1.327036 |
| C15 | C16 | 1.507377 |
| C15 | H38 | 1.093432 |
| C15 | C17 | 1.464547 |
| C16 | C18 | 1.386342 |
| C16 | C19 | 1.390965 |
| C18 | C20 | 1.389792 |
| C18 | H39 | 1.083634 |
| C19 | H40 | 1.083265 |
| C19 | C21 | 1.385139 |
| C20 | C22 | 1.388945 |
| C21 | C22 | 1.388301 |
| C21 | H41 | 1.082098 |
| C22 | H42 | 1.082396 |
| C23 | C24 | 1.387382 |
| C23 | C25 | 1.389509 |
| C24 | C26 | 1.387497 |
| C24 | H43 | 1.082881 |
| C25 | C27 | 1.387810 |
| C25 | H44 | 1.082908 |
| C26 | H45 | 1.082401 |
| C26 | C28 | 1.387927 |
| C27 | C28 | 1.388484 |
| C27 | H46 | 1.082450 |
| C28 | H47 | 1.082044 |
Solvation input
| CPCM Dielectric | -0.03026116Eh |
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 | -2050.68619174 | Eh |
| Nuclear Repulsion | 2634.41257912 | Eh |
| Electronic Energy | -4685.09877086 | Eh |
| One Electron Energy | -8043.96309785 | Eh |
| Two Electron Energy | 3358.86432699 | Eh |
| Potential Energy | -4095.14799168 | Eh |
| Kinetic Energy | 2044.46179994 | Eh |
| Virial Ratio | 2.00304451 | |
| Dispersion correction | -0.022161428 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.09220 | -7.06087 | 2.03133 |
| y | 44.83507 | -42.58484 | 2.25023 |
| z | -0.28409 | -0.57044 | -0.85453 |
| μ [Debye] | 8.00568 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68619174 | Eh |
| Final Single Point Energy | -2050.70835316 | |
| CPCM Dielectric | -0.03026116 | Eh |
| Nuclear Repulsion | 2634.41257912 | Eh |
| Dispersion correction | -0.022161428 | Eh |
Report data
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