GENERAL INFO
| Title: | Cyphenothrin_RS_CONF106_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413394 |
| 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 | 1.423946 |
| O1 | C10 | 1.427812 |
| O2 | C13 | 1.341433 |
| O2 | C16 | 1.416141 |
| O3 | C13 | 1.205470 |
| O4 | C24 | 1.373812 |
| O4 | C21 | 1.359758 |
| N5 | C18 | 1.148501 |
| C6 | H30 | 1.085660 |
| C6 | C9 | 1.496837 |
| C6 | C7 | 1.488459 |
| C6 | C8 | 1.523580 |
| C7 | C8 | 1.524605 |
| C7 | C12 | 1.511336 |
| C7 | C11 | 1.509171 |
| C8 | H31 | 1.083541 |
| C8 | C13 | 1.469546 |
| C9 | C10 | 1.464401 |
| C9 | H32 | 1.088627 |
| C10 | C14 | 1.504510 |
| C10 | C15 | 1.505339 |
| C11 | H33 | 1.091750 |
| C11 | H35 | 1.086166 |
| C11 | H34 | 1.091183 |
| C12 | H36 | 1.090674 |
| C12 | H37 | 1.091888 |
| C12 | H38 | 1.091721 |
| C14 | H40 | 1.090556 |
| C14 | H39 | 1.092200 |
| C14 | H41 | 1.090397 |
| C15 | H44 | 1.089022 |
| C15 | H42 | 1.091428 |
| C15 | H43 | 1.091885 |
| C16 | H45 | 1.095460 |
| C16 | C18 | 1.465337 |
| C16 | C17 | 1.513992 |
| C17 | C20 | 1.385316 |
| C17 | C19 | 1.389507 |
| C19 | H46 | 1.081464 |
| C19 | C21 | 1.387760 |
| C20 | C22 | 1.388698 |
| C20 | H47 | 1.082783 |
| C21 | C23 | 1.392166 |
| C22 | C23 | 1.383381 |
| C22 | H48 | 1.081997 |
| C23 | H49 | 1.082700 |
| C24 | C25 | 1.386182 |
| C24 | C26 | 1.388640 |
| C25 | H50 | 1.082950 |
| C25 | C27 | 1.388782 |
| C26 | C28 | 1.387225 |
| C26 | H51 | 1.083266 |
| C27 | C29 | 1.387569 |
| C27 | H52 | 1.082432 |
| C28 | H53 | 1.082363 |
| C28 | C29 | 1.389368 |
| C29 | H54 | 1.082197 |
Solvation input
| CPCM Dielectric | -0.03729806Eh |
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 | -1285.32518983 | Eh |
| Nuclear Repulsion | 2834.09587006 | Eh |
| Electronic Energy | -4119.42105989 | Eh |
| One Electron Energy | -7381.56014037 | Eh |
| Two Electron Energy | 3262.13908048 | Eh |
| Potential Energy | -2565.01031363 | Eh |
| Kinetic Energy | 1279.68512380 | Eh |
| Virial Ratio | 2.00440739 | |
| Dispersion correction | -0.033665114 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.69748 | 14.00958 | 0.31209 |
| y | 13.65843 | -13.39959 | 0.25885 |
| z | 2.05034 | -0.78396 | 1.26638 |
| μ [Debye] | 3.37985 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32518983 | Eh |
| Final Single Point Energy | -1285.35885495 | |
| CPCM Dielectric | -0.03729806 | Eh |
| Nuclear Repulsion | 2834.09587006 | Eh |
| Dispersion correction | -0.033665114 | Eh |
Report data
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