GENERAL INFO
| Title: | Cypermethrin_theta_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421434 |
| 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 | 1.719789 |
| Cl2 | C14 | 1.722421 |
| O3 | C15 | 1.422185 |
| O3 | C13 | 1.341188 |
| O4 | C13 | 1.204659 |
| O5 | C20 | 1.369813 |
| O5 | C23 | 1.366245 |
| N6 | C17 | 1.148236 |
| C7 | C11 | 1.511201 |
| C7 | C8 | 1.500336 |
| C7 | C9 | 1.512900 |
| C7 | C10 | 1.509964 |
| C8 | H29 | 1.083383 |
| C8 | C12 | 1.467137 |
| C8 | C9 | 1.525269 |
| C9 | C13 | 1.472346 |
| C9 | H30 | 1.084184 |
| C10 | H31 | 1.091839 |
| C10 | H33 | 1.087262 |
| C10 | H32 | 1.091651 |
| C11 | H35 | 1.089343 |
| C11 | H34 | 1.091469 |
| C11 | H36 | 1.091492 |
| C12 | H37 | 1.083522 |
| C12 | C14 | 1.327861 |
| C15 | C16 | 1.510742 |
| C15 | C17 | 1.464244 |
| C15 | H38 | 1.094626 |
| C16 | C18 | 1.391289 |
| C16 | C19 | 1.386077 |
| C18 | C20 | 1.382622 |
| C18 | H39 | 1.084008 |
| C19 | C21 | 1.388850 |
| C19 | H40 | 1.082638 |
| C20 | C22 | 1.388728 |
| C21 | C22 | 1.385186 |
| C21 | H41 | 1.081816 |
| C22 | H42 | 1.082996 |
| C23 | C24 | 1.389662 |
| C23 | C25 | 1.390422 |
| C24 | H43 | 1.082378 |
| C24 | C26 | 1.388959 |
| C25 | H44 | 1.083278 |
| C25 | C27 | 1.385743 |
| C26 | H45 | 1.082374 |
| C26 | C28 | 1.386848 |
| C27 | H46 | 1.082658 |
| C27 | C28 | 1.389352 |
| C28 | H47 | 1.082064 |
Solvation input
| CPCM Dielectric | -0.03257491Eh |
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 | -2050.68302615 | Eh |
| Nuclear Repulsion | 2951.95921823 | Eh |
| Electronic Energy | -5002.64224438 | Eh |
| One Electron Energy | -8679.37329022 | Eh |
| Two Electron Energy | 3676.73104584 | Eh |
| Potential Energy | -4095.15104096 | Eh |
| Kinetic Energy | 2044.46801481 | Eh |
| Virial Ratio | 2.00303992 | |
| Dispersion correction | -0.029579251 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.40164 | 9.03281 | 0.63117 |
| y | -10.95353 | 10.24350 | -0.71003 |
| z | 7.97258 | -6.33067 | 1.64192 |
| μ [Debye] | 4.82166 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68302615 | Eh |
| Final Single Point Energy | -2050.7126054 | |
| CPCM Dielectric | -0.03257491 | Eh |
| Nuclear Repulsion | 2951.95921823 | Eh |
| Dispersion correction | -0.029579251 | Eh |
Report data
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