GENERAL INFO
| Title: | Cypermethrin_zeta_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421035 |
| 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 | 1.721462 |
| Cl2 | C14 | 1.722714 |
| O3 | C13 | 1.343721 |
| O3 | C15 | 1.427176 |
| O4 | C13 | 1.203993 |
| O5 | C20 | 1.364794 |
| O5 | C23 | 1.369005 |
| N6 | C17 | 1.148260 |
| C7 | C9 | 1.518321 |
| C7 | C11 | 1.509544 |
| C7 | C8 | 1.500498 |
| C7 | C10 | 1.509298 |
| C8 | C9 | 1.517264 |
| C8 | C12 | 1.467824 |
| C8 | H29 | 1.084104 |
| C9 | C13 | 1.472945 |
| C9 | H30 | 1.084129 |
| C10 | H32 | 1.087353 |
| C10 | H33 | 1.091985 |
| C10 | H31 | 1.091682 |
| C11 | H34 | 1.091466 |
| C11 | H36 | 1.091649 |
| C11 | H35 | 1.089431 |
| C12 | C14 | 1.327270 |
| C12 | H37 | 1.083548 |
| C15 | C17 | 1.463336 |
| C15 | H38 | 1.093581 |
| C15 | C16 | 1.508339 |
| C16 | C19 | 1.391087 |
| C16 | C18 | 1.387792 |
| C18 | H39 | 1.083310 |
| C18 | C20 | 1.389466 |
| C19 | H40 | 1.083181 |
| C19 | C21 | 1.385252 |
| C20 | C22 | 1.386514 |
| C21 | H41 | 1.081969 |
| C21 | C22 | 1.387123 |
| C22 | H42 | 1.082784 |
| C23 | C24 | 1.387859 |
| C23 | C25 | 1.389666 |
| C24 | H43 | 1.082851 |
| C24 | C26 | 1.387052 |
| C25 | C27 | 1.387736 |
| C25 | H44 | 1.082973 |
| C26 | H45 | 1.082376 |
| C26 | C28 | 1.388007 |
| C27 | C28 | 1.388234 |
| C27 | H46 | 1.082682 |
| C28 | H47 | 1.081974 |
Solvation input
| CPCM Dielectric | -0.03061135Eh |
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 | -2050.68644882 | Eh |
| Nuclear Repulsion | 2757.37171165 | Eh |
| Electronic Energy | -4808.05816047 | Eh |
| One Electron Energy | -8289.76379134 | Eh |
| Two Electron Energy | 3481.70563087 | Eh |
| Potential Energy | -4095.15197742 | Eh |
| Kinetic Energy | 2044.46552860 | Eh |
| Virial Ratio | 2.00304281 | |
| Dispersion correction | -0.025086576 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.98612 | -6.12461 | -1.13849 |
| y | -33.51455 | 32.25453 | -1.26002 |
| z | -10.48441 | 9.00955 | -1.47486 |
| μ [Debye] | 5.71707 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68644882 | Eh |
| Final Single Point Energy | -2050.7115354 | |
| CPCM Dielectric | -0.03061135 | Eh |
| Nuclear Repulsion | 2757.37171165 | Eh |
| Dispersion correction | -0.025086576 | Eh |
Report data
This HTML file
