GENERAL INFO
| Title: | Cypermethrin_beta_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421863 |
| 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 | 1.720561 |
| Cl2 | C14 | 1.723144 |
| O3 | C15 | 1.418178 |
| O3 | C13 | 1.341563 |
| O4 | C13 | 1.203651 |
| O5 | C20 | 1.358725 |
| O5 | C23 | 1.374799 |
| N6 | C17 | 1.148355 |
| C7 | C9 | 1.516080 |
| C7 | C10 | 1.509152 |
| C7 | C8 | 1.504572 |
| C7 | C11 | 1.508986 |
| C8 | C9 | 1.513518 |
| C8 | C12 | 1.469648 |
| C8 | H29 | 1.083557 |
| C9 | C13 | 1.473728 |
| C9 | H30 | 1.084645 |
| C10 | H33 | 1.091521 |
| C10 | H31 | 1.088127 |
| C10 | H32 | 1.091719 |
| C11 | H34 | 1.091596 |
| C11 | H35 | 1.091418 |
| C11 | H36 | 1.089418 |
| C12 | C14 | 1.327645 |
| C12 | H37 | 1.084337 |
| C15 | H38 | 1.093825 |
| C15 | C17 | 1.467433 |
| C15 | C16 | 1.515483 |
| C16 | C19 | 1.384436 |
| C16 | C18 | 1.393035 |
| C18 | C20 | 1.387120 |
| C18 | H39 | 1.082699 |
| C19 | C21 | 1.390359 |
| C19 | H40 | 1.082322 |
| C20 | C22 | 1.392523 |
| C21 | H41 | 1.082004 |
| C21 | C22 | 1.381450 |
| C22 | H42 | 1.082765 |
| C23 | C24 | 1.387313 |
| C23 | C25 | 1.385723 |
| C24 | H43 | 1.083376 |
| C24 | C26 | 1.387652 |
| C25 | C27 | 1.388709 |
| C25 | H44 | 1.082842 |
| C26 | C28 | 1.389053 |
| C26 | H45 | 1.082358 |
| C27 | H46 | 1.082233 |
| C27 | C28 | 1.387964 |
| C28 | H47 | 1.081784 |
Solvation input
| CPCM Dielectric | -0.03364726Eh |
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 | -2050.68276898 | Eh |
| Nuclear Repulsion | 2906.12019875 | Eh |
| Electronic Energy | -4956.80296773 | Eh |
| One Electron Energy | -8587.47530220 | Eh |
| Two Electron Energy | 3630.67233446 | Eh |
| Potential Energy | -4095.15035243 | Eh |
| Kinetic Energy | 2044.46758345 | Eh |
| Virial Ratio | 2.00304000 | |
| Dispersion correction | -0.027963856 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.64703 | -13.26585 | -1.61882 |
| y | -9.21609 | 9.77006 | 0.55397 |
| z | -3.11957 | 3.99282 | 0.87325 |
| μ [Debye] | 4.88266 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68276898 | Eh |
| Final Single Point Energy | -2050.71073284 | |
| CPCM Dielectric | -0.03364726 | Eh |
| Nuclear Repulsion | 2906.12019875 | Eh |
| Dispersion correction | -0.027963856 | Eh |
Report data
This HTML file
