GENERAL INFO
| Title: | Cyphenothrin_RS_CONF141_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458984 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.423815 |
| O1 | C10 | 1.426969 |
| O2 | C13 | 1.341410 |
| O2 | C16 | 1.418601 |
| O3 | C13 | 1.205888 |
| O4 | C21 | 1.361493 |
| O4 | C24 | 1.369971 |
| N5 | C18 | 1.148922 |
| C6 | C8 | 1.524204 |
| C6 | C9 | 1.496642 |
| C6 | H30 | 1.085552 |
| C6 | C7 | 1.489671 |
| C7 | C8 | 1.521887 |
| C7 | C11 | 1.510012 |
| C7 | C12 | 1.511888 |
| C8 | H31 | 1.083534 |
| C8 | C13 | 1.469017 |
| C9 | H32 | 1.089257 |
| C9 | C10 | 1.466897 |
| C10 | C15 | 1.505046 |
| C10 | C14 | 1.504725 |
| C11 | H33 | 1.085748 |
| C11 | H35 | 1.091206 |
| C11 | H34 | 1.091623 |
| C12 | H38 | 1.091644 |
| C12 | H37 | 1.091768 |
| C12 | H36 | 1.090640 |
| C14 | H40 | 1.090416 |
| C14 | H39 | 1.089984 |
| C14 | H41 | 1.092146 |
| C15 | H42 | 1.089091 |
| C15 | H43 | 1.091156 |
| C15 | H44 | 1.091906 |
| C16 | H45 | 1.093701 |
| C16 | C17 | 1.508293 |
| C16 | C18 | 1.468730 |
| C17 | C20 | 1.390680 |
| C17 | C19 | 1.386132 |
| C19 | H46 | 1.083535 |
| C19 | C21 | 1.389517 |
| C20 | H47 | 1.082401 |
| C20 | C22 | 1.385295 |
| C21 | C23 | 1.388138 |
| C22 | C23 | 1.388231 |
| C22 | H48 | 1.081964 |
| C23 | H49 | 1.082452 |
| C24 | C26 | 1.389352 |
| C24 | C25 | 1.386767 |
| C25 | H50 | 1.082679 |
| C25 | C27 | 1.387462 |
| C26 | H51 | 1.082948 |
| C26 | C28 | 1.387146 |
| C27 | C29 | 1.387606 |
| C27 | H52 | 1.082239 |
| C28 | C29 | 1.388460 |
| C28 | H53 | 1.082252 |
| C29 | H54 | 1.081875 |
Solvation input
| CPCM Dielectric | -0.03697862Eh |
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 | -1285.32590826 | Eh |
| Nuclear Repulsion | 2690.93392750 | Eh |
| Electronic Energy | -3976.25983576 | Eh |
| One Electron Energy | -7094.99276203 | Eh |
| Two Electron Energy | 3118.73292626 | Eh |
| Potential Energy | -2565.00999874 | Eh |
| Kinetic Energy | 1279.68409049 | Eh |
| Virial Ratio | 2.00440876 | |
| Dispersion correction | -0.030330452 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.81721 | 16.30992 | 1.49271 |
| y | 13.91211 | -11.30497 | 2.60714 |
| z | -5.13747 | 5.65907 | 0.52160 |
| μ [Debye] | 7.75036 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32590826 | Eh |
| Final Single Point Energy | -1285.35623871 | |
| CPCM Dielectric | -0.03697862 | Eh |
| Nuclear Repulsion | 2690.9339275 | Eh |
| Dispersion correction | -0.030330452 | Eh |
Report data
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