GENERAL INFO
| Title: | Cyphenothrin_RS_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420156 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.423753 |
| O1 | C10 | 1.428801 |
| O2 | C16 | 1.417398 |
| O2 | C13 | 1.340218 |
| O3 | C13 | 1.206140 |
| O4 | C24 | 1.374937 |
| O4 | C21 | 1.358860 |
| N5 | C18 | 1.149097 |
| C6 | C7 | 1.489320 |
| C6 | H30 | 1.085463 |
| C6 | C9 | 1.496034 |
| C6 | C8 | 1.524181 |
| C7 | C12 | 1.512089 |
| C7 | C8 | 1.523364 |
| C7 | C11 | 1.510075 |
| C8 | H31 | 1.083568 |
| C8 | C13 | 1.469528 |
| C9 | H32 | 1.088337 |
| C9 | C10 | 1.465826 |
| C10 | C15 | 1.505030 |
| C10 | C14 | 1.503783 |
| C11 | H33 | 1.086004 |
| C11 | H35 | 1.091422 |
| C11 | H34 | 1.091768 |
| C12 | H36 | 1.091806 |
| C12 | H38 | 1.090768 |
| C12 | H37 | 1.091747 |
| C14 | H41 | 1.089093 |
| C14 | H39 | 1.092525 |
| C14 | H40 | 1.089936 |
| C15 | H43 | 1.092071 |
| C15 | H44 | 1.088960 |
| C15 | H42 | 1.091548 |
| C16 | C18 | 1.468476 |
| C16 | H45 | 1.094021 |
| C16 | C17 | 1.509434 |
| C17 | C19 | 1.393173 |
| C17 | C20 | 1.384869 |
| C19 | C21 | 1.386704 |
| C19 | H46 | 1.082079 |
| C20 | C22 | 1.390105 |
| C20 | H47 | 1.082448 |
| C21 | C23 | 1.393997 |
| C22 | H48 | 1.081964 |
| C22 | C23 | 1.381418 |
| C23 | H49 | 1.082826 |
| C24 | C25 | 1.385670 |
| C24 | C26 | 1.388167 |
| C25 | C27 | 1.388627 |
| C25 | H50 | 1.082781 |
| C26 | C28 | 1.388116 |
| C26 | H51 | 1.083421 |
| C27 | H52 | 1.082312 |
| C27 | C29 | 1.387529 |
| C28 | C29 | 1.388985 |
| C28 | H53 | 1.082180 |
| C29 | H54 | 1.082029 |
Solvation input
| CPCM Dielectric | -0.03661466Eh |
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 | -1285.32606518 | Eh |
| Nuclear Repulsion | 2891.87827343 | Eh |
| Electronic Energy | -4177.20433861 | Eh |
| One Electron Energy | -7497.12638127 | Eh |
| Two Electron Energy | 3319.92204266 | Eh |
| Potential Energy | -2565.00668253 | Eh |
| Kinetic Energy | 1279.68061735 | Eh |
| Virial Ratio | 2.00441161 | |
| Dispersion correction | -0.036025793 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.13568 | 9.54624 | 0.41057 |
| y | 15.14815 | -14.72834 | 0.41981 |
| z | 3.89697 | -1.67549 | 2.22148 |
| μ [Debye] | 5.84049 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32606518 | Eh |
| Final Single Point Energy | -1285.36209097 | |
| CPCM Dielectric | -0.03661466 | Eh |
| Nuclear Repulsion | 2891.87827343 | Eh |
| Dispersion correction | -0.036025793 | Eh |
Report data
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