GENERAL INFO
| Title: | Cyphenothrin_RR_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413649 |
| 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 | C15 | 1.417642 |
| O1 | C11 | 1.342972 |
| O2 | C11 | 1.205431 |
| O3 | C20 | 1.365819 |
| O3 | C23 | 1.367262 |
| N4 | C17 | 1.148492 |
| C5 | C6 | 1.497712 |
| C5 | C9 | 1.510428 |
| C5 | C7 | 1.521304 |
| C5 | C8 | 1.510062 |
| C6 | C10 | 1.475100 |
| C6 | H29 | 1.083593 |
| C6 | C7 | 1.520846 |
| C7 | C11 | 1.470090 |
| C7 | H30 | 1.084553 |
| C8 | H33 | 1.087618 |
| C8 | H32 | 1.092073 |
| C8 | H31 | 1.091789 |
| C9 | H35 | 1.089147 |
| C9 | H36 | 1.091741 |
| C9 | H34 | 1.092039 |
| C10 | C12 | 1.337699 |
| C10 | H37 | 1.086120 |
| C12 | C13 | 1.498140 |
| C12 | C14 | 1.499280 |
| C13 | H40 | 1.093359 |
| C13 | H39 | 1.094812 |
| C13 | H38 | 1.088640 |
| C14 | H42 | 1.092977 |
| C14 | H43 | 1.090222 |
| C14 | H41 | 1.093731 |
| C15 | C16 | 1.512178 |
| C15 | C17 | 1.464964 |
| C15 | H44 | 1.095156 |
| C16 | C18 | 1.387838 |
| C16 | C19 | 1.387808 |
| C18 | H45 | 1.083955 |
| C18 | C20 | 1.387269 |
| C19 | C21 | 1.386808 |
| C19 | H46 | 1.082709 |
| C20 | C22 | 1.387471 |
| C21 | C22 | 1.386336 |
| C21 | H47 | 1.082004 |
| C22 | H48 | 1.082707 |
| C23 | C25 | 1.389185 |
| C23 | C24 | 1.390325 |
| C24 | H49 | 1.082757 |
| C24 | C26 | 1.388435 |
| C25 | C27 | 1.386448 |
| C25 | H50 | 1.082990 |
| C26 | H51 | 1.082442 |
| C26 | C28 | 1.387825 |
| C27 | H52 | 1.082513 |
| C27 | C28 | 1.388699 |
| C28 | H53 | 1.081804 |
Solvation input
| CPCM Dielectric | -0.03204530Eh |
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 | -1210.10461749 | Eh |
| Nuclear Repulsion | 2605.42672634 | Eh |
| Electronic Energy | -3815.53134383 | Eh |
| One Electron Energy | -6821.97096091 | Eh |
| Two Electron Energy | 3006.43961708 | Eh |
| Potential Energy | -2414.81496603 | Eh |
| Kinetic Energy | 1204.71034854 | Eh |
| Virial Ratio | 2.00447765 | |
| Dispersion correction | -0.030157894 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.55134 | -29.18227 | 1.36907 |
| y | 10.84553 | -10.74491 | 0.10062 |
| z | 0.53746 | -1.41672 | -0.87926 |
| μ [Debye] | 4.14366 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10461749 | Eh |
| Final Single Point Energy | -1210.13477538 | |
| CPCM Dielectric | -0.0320453 | Eh |
| Nuclear Repulsion | 2605.42672634 | Eh |
| Dispersion correction | -0.030157894 | Eh |
Report data
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