GENERAL INFO
| Title: | Cyphenothrin_RR_CONF436_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458707 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.346023 |
| O1 | C15 | 1.422113 |
| O2 | C11 | 1.204946 |
| O3 | C20 | 1.362928 |
| O3 | C23 | 1.371493 |
| N4 | C17 | 1.148437 |
| C5 | C9 | 1.510127 |
| C5 | C7 | 1.520673 |
| C5 | C8 | 1.509419 |
| C5 | C6 | 1.496257 |
| C6 | H29 | 1.084632 |
| C6 | C10 | 1.474850 |
| C6 | C7 | 1.522632 |
| C7 | H30 | 1.084198 |
| C7 | C11 | 1.468089 |
| C8 | H32 | 1.092024 |
| C8 | H33 | 1.087468 |
| C8 | H31 | 1.091936 |
| C9 | H35 | 1.091661 |
| C9 | H36 | 1.091976 |
| C9 | H34 | 1.089185 |
| C10 | H37 | 1.086051 |
| C10 | C12 | 1.337740 |
| C12 | C13 | 1.497895 |
| C12 | C14 | 1.499943 |
| C13 | H39 | 1.093388 |
| C13 | H40 | 1.088350 |
| C13 | H38 | 1.093507 |
| C14 | H43 | 1.090097 |
| C14 | H41 | 1.093362 |
| C14 | H42 | 1.093531 |
| C15 | C17 | 1.464854 |
| C15 | H44 | 1.094517 |
| C15 | C16 | 1.509786 |
| C16 | C18 | 1.385992 |
| C16 | C19 | 1.390904 |
| C18 | C20 | 1.389185 |
| C18 | H45 | 1.083496 |
| C19 | C21 | 1.385096 |
| C19 | H46 | 1.083058 |
| C20 | C22 | 1.388702 |
| C21 | H47 | 1.081988 |
| C21 | C22 | 1.387651 |
| C22 | H48 | 1.082739 |
| C23 | C25 | 1.386163 |
| C23 | C24 | 1.389354 |
| C24 | C26 | 1.386898 |
| C24 | H49 | 1.083144 |
| C25 | C27 | 1.388455 |
| C25 | H50 | 1.082853 |
| C26 | H51 | 1.082431 |
| C26 | C28 | 1.389028 |
| C27 | H52 | 1.082359 |
| C27 | C28 | 1.387601 |
| C28 | H53 | 1.082063 |
Solvation input
| CPCM Dielectric | -0.03050163Eh |
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 | -1210.10782523 | Eh |
| Nuclear Repulsion | 2390.30383895 | Eh |
| Electronic Energy | -3600.41166418 | Eh |
| One Electron Energy | -6392.13599012 | Eh |
| Two Electron Energy | 2791.72432594 | Eh |
| Potential Energy | -2414.81424001 | Eh |
| Kinetic Energy | 1204.70641478 | Eh |
| Virial Ratio | 2.00448359 | |
| Dispersion correction | -0.024050024 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.17002 | -25.55300 | 1.61703 |
| y | 25.55795 | -26.08626 | -0.52831 |
| z | 7.46938 | -6.94656 | 0.52281 |
| μ [Debye] | 4.52356 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10782523 | Eh |
| Final Single Point Energy | -1210.13187525 | |
| CPCM Dielectric | -0.03050163 | Eh |
| Nuclear Repulsion | 2390.30383895 | Eh |
| Dispersion correction | -0.024050024 | Eh |
Report data
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