GENERAL INFO
| Title: | Acequinocyl_CONF237_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345365 |
| 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 | 1.362233 |
| O1 | C17 | 1.359796 |
| O2 | C18 | 1.209594 |
| O3 | C22 | 1.207455 |
| O4 | C27 | 1.192532 |
| C5 | C7 | 1.528858 |
| C5 | H30 | 1.094348 |
| C5 | H29 | 1.095237 |
| C5 | C6 | 1.524722 |
| C6 | H31 | 1.094547 |
| C6 | H32 | 1.093854 |
| C6 | C8 | 1.526758 |
| C7 | H33 | 1.095446 |
| C7 | H34 | 1.092499 |
| C7 | C9 | 1.534867 |
| C8 | C10 | 1.526766 |
| C8 | H36 | 1.094679 |
| C8 | H35 | 1.094883 |
| C9 | H38 | 1.093563 |
| C9 | H37 | 1.093780 |
| C9 | C11 | 1.526441 |
| C10 | C12 | 1.523706 |
| C10 | H39 | 1.094659 |
| C10 | H40 | 1.094600 |
| C11 | H41 | 1.090091 |
| C11 | H42 | 1.093254 |
| C11 | C13 | 1.534445 |
| C12 | H43 | 1.096081 |
| C12 | C14 | 1.523758 |
| C12 | H44 | 1.095174 |
| C13 | H45 | 1.091913 |
| C13 | C15 | 1.497386 |
| C13 | H46 | 1.090259 |
| C14 | C16 | 1.522894 |
| C14 | H48 | 1.095654 |
| C14 | H47 | 1.096054 |
| C15 | C18 | 1.489007 |
| C15 | C17 | 1.339759 |
| C16 | H50 | 1.093004 |
| C16 | C21 | 1.521476 |
| C16 | H49 | 1.094238 |
| C17 | C22 | 1.488085 |
| C18 | C19 | 1.484901 |
| C19 | C23 | 1.389216 |
| C19 | C20 | 1.392624 |
| C20 | C24 | 1.388889 |
| C20 | C22 | 1.476307 |
| C21 | H51 | 1.090346 |
| C21 | H52 | 1.091674 |
| C21 | H53 | 1.091293 |
| C23 | C25 | 1.384815 |
| C23 | H54 | 1.081394 |
| C24 | C26 | 1.384374 |
| C24 | H55 | 1.081267 |
| C25 | C26 | 1.389468 |
| C25 | H56 | 1.081805 |
| C26 | H57 | 1.081679 |
| C27 | C28 | 1.494601 |
| C28 | H59 | 1.089029 |
| C28 | H58 | 1.090951 |
| C28 | H60 | 1.085718 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87025593 | Eh |
| Nuclear Repulsion | 2864.62206237 | Eh |
| Electronic Energy | -4099.49231831 | Eh |
| One Electron Energy | -7375.22984262 | Eh |
| Two Electron Energy | 3275.73752431 | Eh |
| Potential Energy | -2464.21420565 | Eh |
| Kinetic Energy | 1229.34394971 | Eh |
| Virial Ratio | 2.00449533 | |
| Dispersion correction | -0.038181068 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.18713 | 9.27126 | 0.08413 |
| y | -11.76135 | 11.74803 | -0.01333 |
| z | -29.90050 | 30.17283 | 0.27233 |
| μ [Debye] | 0.72528 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87025593 | Eh |
| Final Single Point Energy | -1234.908437 | |
| Nuclear Repulsion | 2864.62206237 | Eh |
| Dispersion correction | -0.038181068 | Eh |
Report data
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