GENERAL INFO
| Title: | Cyphenothrin_RR_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413659 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.342290 |
| O1 | C15 | 1.418861 |
| O2 | C11 | 1.205437 |
| O3 | C20 | 1.363937 |
| O3 | C23 | 1.368921 |
| N4 | C17 | 1.148456 |
| C5 | C7 | 1.521136 |
| C5 | C6 | 1.499400 |
| C5 | C9 | 1.509908 |
| C5 | C8 | 1.509400 |
| C6 | C7 | 1.518723 |
| C6 | C10 | 1.476519 |
| C6 | H29 | 1.083880 |
| C7 | H30 | 1.084732 |
| C7 | C11 | 1.470909 |
| C8 | H32 | 1.092108 |
| C8 | H33 | 1.087797 |
| C8 | H31 | 1.091867 |
| C9 | H35 | 1.089073 |
| C9 | H36 | 1.091762 |
| C9 | H34 | 1.092075 |
| C10 | C12 | 1.337427 |
| C10 | H37 | 1.086207 |
| C12 | C13 | 1.497718 |
| C12 | C14 | 1.499319 |
| C13 | H40 | 1.092771 |
| C13 | H39 | 1.093666 |
| C13 | H38 | 1.088038 |
| C14 | H42 | 1.093207 |
| C14 | H43 | 1.090036 |
| C14 | H41 | 1.093581 |
| C15 | C17 | 1.465237 |
| C15 | H44 | 1.095123 |
| C15 | C16 | 1.511892 |
| C16 | C19 | 1.387022 |
| C16 | C18 | 1.388946 |
| C18 | C20 | 1.387556 |
| C18 | H45 | 1.083837 |
| C19 | H46 | 1.082557 |
| C19 | C21 | 1.387414 |
| C20 | C22 | 1.388595 |
| C21 | C22 | 1.385389 |
| C21 | H47 | 1.081923 |
| C22 | H48 | 1.082749 |
| C23 | C25 | 1.387910 |
| C23 | C24 | 1.390171 |
| C24 | H49 | 1.082850 |
| C24 | C26 | 1.387855 |
| C25 | H50 | 1.082880 |
| C25 | C27 | 1.387199 |
| C26 | H51 | 1.082479 |
| C26 | C28 | 1.388756 |
| C27 | H52 | 1.082414 |
| C27 | C28 | 1.388093 |
| C28 | H53 | 1.081870 |
Solvation input
| CPCM Dielectric | -0.03205754Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1210.10475225 | Eh |
| Nuclear Repulsion | 2597.32237335 | Eh |
| Electronic Energy | -3807.42712559 | Eh |
| One Electron Energy | -6805.76594786 | Eh |
| Two Electron Energy | 2998.33882227 | Eh |
| Potential Energy | -2414.81595786 | Eh |
| Kinetic Energy | 1204.71120561 | Eh |
| Virial Ratio | 2.00447705 | |
| Dispersion correction | -0.029805814 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.23391 | -29.77787 | 1.45604 |
| y | 11.63774 | -11.48260 | 0.15514 |
| z | 0.69895 | -1.51194 | -0.81299 |
| μ [Debye] | 4.25709 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10475225 | Eh |
| Final Single Point Energy | -1210.13455806 | |
| CPCM Dielectric | -0.03205754 | Eh |
| Nuclear Repulsion | 2597.32237335 | Eh |
| Dispersion correction | -0.029805814 | Eh |
Report data
This HTML file
