GENERAL INFO
| Title: | Acequinocyl_CONF256_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345360 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H32O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C27 | 1.363865 |
| O1 | C17 | 1.359414 |
| O2 | C18 | 1.210042 |
| O3 | C22 | 1.207464 |
| O4 | C27 | 1.191356 |
| C5 | C7 | 1.528324 |
| C5 | H30 | 1.094089 |
| C5 | H29 | 1.095906 |
| C5 | C6 | 1.524848 |
| C6 | H32 | 1.094724 |
| C6 | C8 | 1.522200 |
| C6 | H31 | 1.094847 |
| C7 | H34 | 1.093120 |
| C7 | H33 | 1.094458 |
| C7 | C9 | 1.526254 |
| C8 | C10 | 1.523591 |
| C8 | H35 | 1.095326 |
| C8 | H36 | 1.095544 |
| C9 | H37 | 1.093809 |
| C9 | H38 | 1.094302 |
| C9 | C11 | 1.525071 |
| C10 | C12 | 1.522456 |
| C10 | H40 | 1.095543 |
| C10 | H39 | 1.096251 |
| C11 | H42 | 1.094175 |
| C11 | H41 | 1.091560 |
| C11 | C13 | 1.538084 |
| C12 | H44 | 1.095255 |
| C12 | C14 | 1.523151 |
| C12 | H43 | 1.095371 |
| C13 | C15 | 1.499393 |
| C13 | H45 | 1.091628 |
| C13 | H46 | 1.089098 |
| C14 | H47 | 1.096037 |
| C14 | C16 | 1.523419 |
| C14 | H48 | 1.095922 |
| C15 | C17 | 1.338900 |
| C15 | C18 | 1.488083 |
| C16 | H49 | 1.094158 |
| C16 | C21 | 1.521820 |
| C16 | H50 | 1.094091 |
| C17 | C22 | 1.486987 |
| C18 | C19 | 1.484810 |
| C19 | C23 | 1.389061 |
| C19 | C20 | 1.393523 |
| C20 | C24 | 1.388858 |
| C20 | C22 | 1.477536 |
| C21 | H53 | 1.091362 |
| C21 | H51 | 1.091323 |
| C21 | H52 | 1.090110 |
| C23 | H54 | 1.081138 |
| C23 | C25 | 1.384924 |
| C24 | C26 | 1.384871 |
| C24 | H55 | 1.081383 |
| C25 | C26 | 1.388994 |
| C25 | H56 | 1.081910 |
| C26 | H57 | 1.081641 |
| C27 | C28 | 1.494870 |
| C28 | H59 | 1.090338 |
| C28 | H58 | 1.088656 |
| C28 | H60 | 1.085600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87332418 | Eh |
| Nuclear Repulsion | 2675.88556764 | Eh |
| Electronic Energy | -3910.75889183 | Eh |
| One Electron Energy | -6997.43737606 | Eh |
| Two Electron Energy | 3086.67848423 | Eh |
| Potential Energy | -2464.22036999 | Eh |
| Kinetic Energy | 1229.34704581 | Eh |
| Virial Ratio | 2.00449530 | |
| Dispersion correction | -0.032365027 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.34607 | 30.39754 | 0.05147 |
| y | 4.06909 | -4.03320 | 0.03589 |
| z | 40.00178 | -40.08856 | -0.08678 |
| μ [Debye] | 0.27220 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87332418 | Eh |
| Final Single Point Energy | -1234.90568921 | |
| Nuclear Repulsion | 2675.88556764 | Eh |
| Dispersion correction | -0.032365027 | Eh |
Report data
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