GENERAL INFO
| Title: | Cypermethrin_theta_CONF153_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421500 |
| 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 | 1.721863 |
| Cl2 | C14 | 1.722561 |
| O3 | C15 | 1.422604 |
| O3 | C13 | 1.339826 |
| O4 | C13 | 1.204778 |
| O5 | C23 | 1.368878 |
| O5 | C20 | 1.361433 |
| N6 | C17 | 1.148308 |
| C7 | C9 | 1.515576 |
| C7 | C8 | 1.498812 |
| C7 | C11 | 1.510695 |
| C7 | C10 | 1.509839 |
| C8 | C9 | 1.524164 |
| C8 | H29 | 1.083313 |
| C8 | C12 | 1.467557 |
| C9 | H30 | 1.084091 |
| C9 | C13 | 1.473638 |
| C10 | H31 | 1.090805 |
| C10 | H33 | 1.091480 |
| C10 | H32 | 1.086689 |
| C11 | H34 | 1.091366 |
| C11 | H36 | 1.089088 |
| C11 | H35 | 1.090939 |
| C12 | C14 | 1.327099 |
| C12 | H37 | 1.083341 |
| C15 | C16 | 1.510991 |
| C15 | H38 | 1.094649 |
| C15 | C17 | 1.463276 |
| C16 | C18 | 1.385994 |
| C16 | C19 | 1.390174 |
| C18 | H39 | 1.083070 |
| C18 | C20 | 1.389709 |
| C19 | H40 | 1.083071 |
| C19 | C21 | 1.385295 |
| C20 | C22 | 1.388220 |
| C21 | C22 | 1.386317 |
| C21 | H41 | 1.081919 |
| C22 | H42 | 1.082808 |
| C23 | C25 | 1.390204 |
| C23 | C24 | 1.388275 |
| C24 | C26 | 1.387227 |
| C24 | H43 | 1.083102 |
| C25 | C27 | 1.387908 |
| C25 | H44 | 1.083012 |
| C26 | H45 | 1.082432 |
| C26 | C28 | 1.388073 |
| C27 | H46 | 1.082464 |
| C27 | C28 | 1.388228 |
| C28 | H47 | 1.082066 |
Solvation input
| CPCM Dielectric | -0.03105581Eh |
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 | -2050.68342083 | Eh |
| Nuclear Repulsion | 2776.66371125 | Eh |
| Electronic Energy | -4827.34713208 | Eh |
| One Electron Energy | -8328.56402918 | Eh |
| Two Electron Energy | 3501.21689711 | Eh |
| Potential Energy | -4095.15459270 | Eh |
| Kinetic Energy | 2044.47117187 | Eh |
| Virial Ratio | 2.00303856 | |
| Dispersion correction | -0.024958923 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.83147 | 6.19579 | 1.36432 |
| y | 2.08504 | -2.78464 | -0.69960 |
| z | 28.97403 | -27.91592 | 1.05811 |
| μ [Debye] | 4.73511 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68342083 | Eh |
| Final Single Point Energy | -2050.70837975 | |
| CPCM Dielectric | -0.03105581 | Eh |
| Nuclear Repulsion | 2776.66371125 | Eh |
| Dispersion correction | -0.024958923 | Eh |
Report data
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