GENERAL INFO
| Title: | Cyphenothrin_RR_CONF869_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458796 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.418625 |
| O1 | C11 | 1.341796 |
| O2 | C11 | 1.205617 |
| O3 | C20 | 1.362770 |
| O3 | C23 | 1.371212 |
| N4 | C17 | 1.148177 |
| C5 | C6 | 1.498434 |
| C5 | C9 | 1.510399 |
| C5 | C7 | 1.521442 |
| C5 | C8 | 1.510017 |
| C6 | C10 | 1.474680 |
| C6 | H29 | 1.083589 |
| C6 | C7 | 1.521128 |
| C7 | H30 | 1.084545 |
| C7 | C11 | 1.470864 |
| C8 | H31 | 1.092072 |
| C8 | H32 | 1.087906 |
| C8 | H33 | 1.092005 |
| C9 | H36 | 1.092040 |
| C9 | H35 | 1.091846 |
| C9 | H34 | 1.089241 |
| C10 | C12 | 1.337858 |
| C10 | H37 | 1.086097 |
| C12 | C14 | 1.499747 |
| C12 | C13 | 1.498613 |
| C13 | H39 | 1.093378 |
| C13 | H38 | 1.088308 |
| C13 | H40 | 1.093052 |
| C14 | H42 | 1.093457 |
| C14 | H41 | 1.093442 |
| C14 | H43 | 1.090097 |
| C15 | C16 | 1.511599 |
| C15 | H44 | 1.094975 |
| C15 | C17 | 1.465044 |
| C16 | C19 | 1.390151 |
| C16 | C18 | 1.385878 |
| C18 | C20 | 1.388874 |
| C18 | H45 | 1.083588 |
| C19 | H46 | 1.082757 |
| C19 | C21 | 1.385672 |
| C20 | C22 | 1.388889 |
| C21 | C22 | 1.387375 |
| C21 | H47 | 1.082023 |
| C22 | H48 | 1.082600 |
| C23 | C25 | 1.389413 |
| C23 | C24 | 1.386419 |
| C24 | C26 | 1.388426 |
| C24 | H49 | 1.082843 |
| C25 | C27 | 1.386951 |
| C25 | H50 | 1.083143 |
| C26 | C28 | 1.387589 |
| C26 | H51 | 1.082393 |
| C27 | C28 | 1.389007 |
| C27 | H52 | 1.082373 |
| C28 | H53 | 1.082086 |
Solvation input
| CPCM Dielectric | -0.03183081Eh |
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 | -1210.10528078 | Eh |
| Nuclear Repulsion | 2429.08899744 | Eh |
| Electronic Energy | -3639.19427822 | Eh |
| One Electron Energy | -6469.39754578 | Eh |
| Two Electron Energy | 2830.20326755 | Eh |
| Potential Energy | -2414.80984580 | Eh |
| Kinetic Energy | 1204.70456502 | Eh |
| Virial Ratio | 2.00448302 | |
| Dispersion correction | -0.025074207 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.48256 | -24.53974 | 1.94282 |
| y | 23.31919 | -23.53908 | -0.21990 |
| z | 9.91498 | -9.74290 | 0.17208 |
| μ [Debye] | 4.98900 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10528078 | Eh |
| Final Single Point Energy | -1210.13035499 | |
| CPCM Dielectric | -0.03183081 | Eh |
| Nuclear Repulsion | 2429.08899744 | Eh |
| Dispersion correction | -0.025074207 | Eh |
Report data
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