GENERAL INFO
| Title: | Cyphenothrin_RS_CONF150_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458990 |
| 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 | 1.424164 |
| O1 | C10 | 1.428014 |
| O2 | C13 | 1.340105 |
| O2 | C16 | 1.422208 |
| O3 | C13 | 1.206199 |
| O4 | C24 | 1.374904 |
| O4 | C21 | 1.359413 |
| N5 | C18 | 1.148655 |
| C6 | C9 | 1.497173 |
| C6 | H30 | 1.085622 |
| C6 | C8 | 1.522620 |
| C6 | C7 | 1.489542 |
| C7 | C12 | 1.511468 |
| C7 | C8 | 1.524224 |
| C7 | C11 | 1.510674 |
| C8 | C13 | 1.468740 |
| C8 | H31 | 1.083542 |
| C9 | H32 | 1.088598 |
| C9 | C10 | 1.464497 |
| C10 | C15 | 1.505163 |
| C10 | C14 | 1.504092 |
| C11 | H34 | 1.091683 |
| C11 | H35 | 1.091587 |
| C11 | H33 | 1.085651 |
| C12 | H38 | 1.091821 |
| C12 | H36 | 1.091652 |
| C12 | H37 | 1.090724 |
| C14 | H39 | 1.090437 |
| C14 | H41 | 1.090463 |
| C14 | H40 | 1.092395 |
| C15 | H42 | 1.091606 |
| C15 | H44 | 1.089154 |
| C15 | H43 | 1.092137 |
| C16 | H45 | 1.094333 |
| C16 | C17 | 1.507650 |
| C16 | C18 | 1.466800 |
| C17 | C19 | 1.392281 |
| C17 | C20 | 1.385667 |
| C19 | C21 | 1.387225 |
| C19 | H46 | 1.083209 |
| C20 | C22 | 1.389977 |
| C20 | H47 | 1.082281 |
| C21 | C23 | 1.392413 |
| C22 | C23 | 1.382527 |
| C22 | H48 | 1.081936 |
| C23 | H49 | 1.082824 |
| C24 | C25 | 1.387886 |
| C24 | C26 | 1.385359 |
| C25 | C27 | 1.386977 |
| C25 | H50 | 1.083143 |
| C26 | H51 | 1.082939 |
| C26 | C28 | 1.388995 |
| C27 | H52 | 1.082300 |
| C27 | C29 | 1.389161 |
| C28 | C29 | 1.387685 |
| C28 | H53 | 1.082288 |
| C29 | H54 | 1.082156 |
Solvation input
| CPCM Dielectric | -0.03672499Eh |
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 | -1285.32607168 | Eh |
| Nuclear Repulsion | 2785.43340924 | Eh |
| Electronic Energy | -4070.75948093 | Eh |
| One Electron Energy | -7283.96380291 | Eh |
| Two Electron Energy | 3213.20432199 | Eh |
| Potential Energy | -2565.01061879 | Eh |
| Kinetic Energy | 1279.68454710 | Eh |
| Virial Ratio | 2.00440853 | |
| Dispersion correction | -0.031875158 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.47177 | 14.23691 | 1.76514 |
| y | 12.18658 | -10.29995 | 1.88663 |
| z | -2.37905 | 2.59864 | 0.21959 |
| μ [Debye] | 6.59071 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32607168 | Eh |
| Final Single Point Energy | -1285.35794684 | |
| CPCM Dielectric | -0.03672499 | Eh |
| Nuclear Repulsion | 2785.43340924 | Eh |
| Dispersion correction | -0.031875158 | Eh |
Report data
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