GENERAL INFO
| Title: | Acequinocyl_CONF225_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345370 |
| 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 | C17 | 1.359394 |
| O1 | C27 | 1.364407 |
| O2 | C18 | 1.210049 |
| O3 | C22 | 1.207918 |
| O4 | C27 | 1.192068 |
| C5 | H30 | 1.093819 |
| C5 | C6 | 1.525573 |
| C5 | C7 | 1.527646 |
| C5 | H29 | 1.096062 |
| C6 | H32 | 1.095660 |
| C6 | H31 | 1.094323 |
| C6 | C8 | 1.522253 |
| C7 | H34 | 1.093134 |
| C7 | H33 | 1.094183 |
| C7 | C9 | 1.526935 |
| C8 | H35 | 1.094648 |
| C8 | H36 | 1.094676 |
| C8 | C10 | 1.527095 |
| C9 | H37 | 1.093914 |
| C9 | H38 | 1.092717 |
| C9 | C11 | 1.523529 |
| C10 | C12 | 1.527766 |
| C10 | H40 | 1.094848 |
| C10 | H39 | 1.094599 |
| C11 | H41 | 1.091486 |
| C11 | H42 | 1.093987 |
| C11 | C13 | 1.538270 |
| C12 | H44 | 1.094709 |
| C12 | H43 | 1.093837 |
| C12 | C14 | 1.523677 |
| C13 | H45 | 1.093065 |
| C13 | C15 | 1.502435 |
| C13 | H46 | 1.088595 |
| C14 | H47 | 1.095091 |
| C14 | H48 | 1.096247 |
| C14 | C16 | 1.523595 |
| C15 | C18 | 1.489762 |
| C15 | C17 | 1.339112 |
| C16 | H49 | 1.093534 |
| C16 | C21 | 1.521208 |
| C16 | H50 | 1.094774 |
| C17 | C22 | 1.486663 |
| C18 | C19 | 1.485786 |
| C19 | C23 | 1.389594 |
| C19 | C20 | 1.392838 |
| C20 | C24 | 1.389083 |
| C20 | C22 | 1.475252 |
| C21 | H52 | 1.090388 |
| C21 | H51 | 1.090320 |
| C21 | H53 | 1.091632 |
| C23 | C25 | 1.384652 |
| C23 | H54 | 1.081181 |
| C24 | C26 | 1.383858 |
| C24 | H55 | 1.081406 |
| C25 | H56 | 1.081760 |
| C25 | C26 | 1.388832 |
| C26 | H57 | 1.081674 |
| C27 | C28 | 1.494695 |
| C28 | H59 | 1.089649 |
| C28 | H60 | 1.091081 |
| C28 | H58 | 1.085928 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87086107 | Eh |
| Nuclear Repulsion | 2875.22748505 | Eh |
| Electronic Energy | -4110.09834611 | Eh |
| One Electron Energy | -7396.48401473 | Eh |
| Two Electron Energy | 3286.38566861 | Eh |
| Potential Energy | -2464.21872462 | Eh |
| Kinetic Energy | 1229.34786355 | Eh |
| Virial Ratio | 2.00449262 | |
| Dispersion correction | -0.038753704 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.21381 | 11.35277 | 0.13896 |
| y | -10.88810 | 10.98297 | 0.09487 |
| z | 28.98003 | -29.42315 | -0.44313 |
| μ [Debye] | 1.20480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87086107 | Eh |
| Final Single Point Energy | -1234.90961477 | |
| Nuclear Repulsion | 2875.22748505 | Eh |
| Dispersion correction | -0.038753704 | Eh |
Report data
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