GENERAL INFO
| Title: | Cyphenothrin_RS_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420182 |
| 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 | C10 | 1.428660 |
| O1 | C9 | 1.424481 |
| O2 | C13 | 1.345934 |
| O2 | C16 | 1.421992 |
| O3 | C13 | 1.205095 |
| O4 | C24 | 1.368470 |
| O4 | C21 | 1.361884 |
| N5 | C18 | 1.148039 |
| C6 | C7 | 1.487774 |
| C6 | H30 | 1.085269 |
| C6 | C9 | 1.494764 |
| C6 | C8 | 1.524237 |
| C7 | C11 | 1.508473 |
| C7 | C12 | 1.510632 |
| C7 | C8 | 1.524027 |
| C8 | H31 | 1.083409 |
| C8 | C13 | 1.468618 |
| C9 | C10 | 1.463738 |
| C9 | H32 | 1.087805 |
| C10 | C14 | 1.503967 |
| C10 | C15 | 1.504552 |
| C11 | H34 | 1.086257 |
| C11 | H35 | 1.091727 |
| C11 | H33 | 1.091600 |
| C12 | H37 | 1.090838 |
| C12 | H36 | 1.091595 |
| C12 | H38 | 1.091826 |
| C14 | H41 | 1.092336 |
| C14 | H39 | 1.091620 |
| C14 | H40 | 1.090712 |
| C15 | H42 | 1.089112 |
| C15 | H43 | 1.090660 |
| C15 | H44 | 1.092046 |
| C16 | H45 | 1.095282 |
| C16 | C18 | 1.464744 |
| C16 | C17 | 1.510740 |
| C17 | C20 | 1.386820 |
| C17 | C19 | 1.388381 |
| C19 | C21 | 1.387091 |
| C19 | H46 | 1.084107 |
| C20 | C22 | 1.387373 |
| C20 | H47 | 1.082465 |
| C21 | C23 | 1.390810 |
| C22 | H48 | 1.082029 |
| C22 | C23 | 1.386001 |
| C23 | H49 | 1.082330 |
| C24 | C25 | 1.389671 |
| C24 | C26 | 1.387557 |
| C25 | C27 | 1.387438 |
| C25 | H50 | 1.082730 |
| C26 | H51 | 1.082788 |
| C26 | C28 | 1.387245 |
| C27 | H52 | 1.082499 |
| C27 | C29 | 1.388264 |
| C28 | H53 | 1.082287 |
| C28 | C29 | 1.387821 |
| C29 | H54 | 1.081996 |
Solvation input
| CPCM Dielectric | -0.03531332Eh |
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 | -1285.32799047 | Eh |
| Nuclear Repulsion | 2773.28672146 | Eh |
| Electronic Energy | -4058.61471193 | Eh |
| One Electron Energy | -7260.21432617 | Eh |
| Two Electron Energy | 3201.59961424 | Eh |
| Potential Energy | -2565.01677792 | Eh |
| Kinetic Energy | 1279.68878746 | Eh |
| Virial Ratio | 2.00440670 | |
| Dispersion correction | -0.031887891 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.28836 | 12.33742 | 0.04906 |
| y | 18.95284 | -17.98139 | 0.97145 |
| z | 1.28837 | -0.56325 | 0.72511 |
| μ [Debye] | 3.08377 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32799047 | Eh |
| Final Single Point Energy | -1285.35987836 | |
| CPCM Dielectric | -0.03531332 | Eh |
| Nuclear Repulsion | 2773.28672146 | Eh |
| Dispersion correction | -0.031887891 | Eh |
Report data
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