GENERAL INFO
| Title: | Acequinocyl_CONF25_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345362 |
| 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 | 1.365752 |
| O1 | C17 | 1.360198 |
| O2 | C18 | 1.209516 |
| O3 | C22 | 1.208601 |
| O4 | C27 | 1.190379 |
| C5 | C7 | 1.522981 |
| C5 | H30 | 1.093341 |
| C5 | H29 | 1.095505 |
| C5 | C6 | 1.523571 |
| C6 | C8 | 1.524073 |
| C6 | H31 | 1.095669 |
| C6 | H32 | 1.095088 |
| C7 | H33 | 1.091907 |
| C7 | H34 | 1.094323 |
| C7 | C9 | 1.527959 |
| C8 | H36 | 1.095689 |
| C8 | H35 | 1.094514 |
| C8 | C10 | 1.526274 |
| C9 | C11 | 1.528176 |
| C9 | H37 | 1.094521 |
| C9 | H38 | 1.093985 |
| C10 | H39 | 1.095604 |
| C10 | C12 | 1.524526 |
| C10 | H40 | 1.094556 |
| C11 | H42 | 1.091138 |
| C11 | H41 | 1.093194 |
| C11 | C13 | 1.536517 |
| C12 | H44 | 1.095660 |
| C12 | C14 | 1.523048 |
| C12 | H43 | 1.094276 |
| C13 | C15 | 1.499459 |
| C13 | H46 | 1.092805 |
| C13 | H45 | 1.089679 |
| C14 | H48 | 1.095487 |
| C14 | H47 | 1.095618 |
| C14 | C16 | 1.523334 |
| C15 | C17 | 1.338911 |
| C15 | C18 | 1.489043 |
| C16 | H49 | 1.094625 |
| C16 | C21 | 1.521711 |
| C16 | H50 | 1.094909 |
| C17 | C22 | 1.483480 |
| C18 | C19 | 1.486554 |
| C19 | C23 | 1.389399 |
| C19 | C20 | 1.393736 |
| C20 | C24 | 1.388855 |
| C20 | C22 | 1.476210 |
| C21 | H52 | 1.091099 |
| C21 | H51 | 1.091199 |
| C21 | H53 | 1.090382 |
| C23 | H54 | 1.081261 |
| C23 | C25 | 1.384865 |
| C24 | C26 | 1.384104 |
| C24 | H55 | 1.081240 |
| C25 | C26 | 1.388914 |
| C25 | H56 | 1.081777 |
| C26 | H57 | 1.081812 |
| C27 | C28 | 1.495023 |
| C28 | H59 | 1.085580 |
| C28 | H60 | 1.089257 |
| C28 | H58 | 1.090785 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87106661 | Eh |
| Nuclear Repulsion | 2792.69822923 | Eh |
| Electronic Energy | -4027.56929584 | Eh |
| One Electron Energy | -7230.95349941 | Eh |
| Two Electron Energy | 3203.38420358 | Eh |
| Potential Energy | -2464.22522228 | Eh |
| Kinetic Energy | 1229.35415567 | Eh |
| Virial Ratio | 2.00448765 | |
| Dispersion correction | -0.035668205 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.16988 | 24.89200 | -0.27788 |
| y | -19.30030 | 18.85974 | -0.44055 |
| z | -19.47430 | 18.99862 | -0.47568 |
| μ [Debye] | 1.79296 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87106661 | Eh |
| Final Single Point Energy | -1234.90673482 | |
| Nuclear Repulsion | 2792.69822923 | Eh |
| Dispersion correction | -0.035668205 | Eh |
Report data
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