GENERAL INFO
| Title: | Cypermethrin_theta_CONF328_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421445 |
| 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 | 1.719438 |
| Cl2 | C14 | 1.720551 |
| O3 | C13 | 1.344383 |
| O3 | C15 | 1.420299 |
| O4 | C13 | 1.203955 |
| O5 | C23 | 1.368691 |
| O5 | C20 | 1.362145 |
| N6 | C17 | 1.148663 |
| C7 | C10 | 1.507684 |
| C7 | C9 | 1.525574 |
| C7 | C11 | 1.508840 |
| C7 | C8 | 1.490731 |
| C8 | C9 | 1.507479 |
| C8 | H29 | 1.087670 |
| C8 | C12 | 1.479506 |
| C9 | H30 | 1.084179 |
| C9 | C13 | 1.470364 |
| C10 | H31 | 1.091808 |
| C10 | H33 | 1.091937 |
| C10 | H32 | 1.088349 |
| C11 | H34 | 1.091920 |
| C11 | H35 | 1.091419 |
| C11 | H36 | 1.090507 |
| C12 | C14 | 1.325056 |
| C12 | H37 | 1.084251 |
| C15 | C16 | 1.510983 |
| C15 | H38 | 1.095286 |
| C15 | C17 | 1.464406 |
| C16 | C18 | 1.385079 |
| C16 | C19 | 1.390179 |
| C18 | C20 | 1.388561 |
| C18 | H39 | 1.083554 |
| C19 | H40 | 1.082829 |
| C19 | C21 | 1.385716 |
| C20 | C22 | 1.388958 |
| C21 | H41 | 1.082119 |
| C21 | C22 | 1.387981 |
| C22 | H42 | 1.082598 |
| C23 | C24 | 1.387615 |
| C23 | C25 | 1.389545 |
| C24 | C26 | 1.387186 |
| C24 | H43 | 1.082895 |
| C25 | H44 | 1.082951 |
| C25 | C27 | 1.387669 |
| C26 | H45 | 1.082380 |
| C26 | C28 | 1.388000 |
| C27 | C28 | 1.388431 |
| C27 | H46 | 1.082441 |
| C28 | H47 | 1.082020 |
Solvation input
| CPCM Dielectric | -0.03086668Eh |
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 | -2050.68451799 | Eh |
| Nuclear Repulsion | 2715.51219668 | Eh |
| Electronic Energy | -4766.19671467 | Eh |
| One Electron Energy | -8206.57700222 | Eh |
| Two Electron Energy | 3440.38028755 | Eh |
| Potential Energy | -4095.16607547 | Eh |
| Kinetic Energy | 2044.48155748 | Eh |
| Virial Ratio | 2.00303400 | |
| Dispersion correction | -0.024377384 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.58831 | -9.16886 | 2.41945 |
| y | 38.56781 | -37.53050 | 1.03731 |
| z | -15.82190 | 14.47106 | -1.35084 |
| μ [Debye] | 7.52068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68451799 | Eh |
| Final Single Point Energy | -2050.70889537 | |
| CPCM Dielectric | -0.03086668 | Eh |
| Nuclear Repulsion | 2715.51219668 | Eh |
| Dispersion correction | -0.024377384 | Eh |
Report data
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