GENERAL INFO
| Title: | Acequinocyl_CONF327_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345336 |
| 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 | 1.359380 |
| O1 | C27 | 1.363011 |
| O2 | C18 | 1.209458 |
| O3 | C22 | 1.208753 |
| O4 | C27 | 1.191739 |
| C5 | C6 | 1.529726 |
| C5 | H30 | 1.093674 |
| C5 | H29 | 1.094746 |
| C5 | C7 | 1.529421 |
| C6 | H31 | 1.095560 |
| C6 | C8 | 1.527633 |
| C6 | H32 | 1.095097 |
| C7 | H33 | 1.095296 |
| C7 | C9 | 1.527329 |
| C7 | H34 | 1.094582 |
| C8 | H35 | 1.093119 |
| C8 | C10 | 1.523193 |
| C8 | H36 | 1.093706 |
| C9 | H37 | 1.089252 |
| C9 | H38 | 1.093674 |
| C9 | C11 | 1.523883 |
| C10 | C12 | 1.523464 |
| C10 | H39 | 1.095555 |
| C10 | H40 | 1.095849 |
| C11 | C13 | 1.536499 |
| C11 | H42 | 1.094475 |
| C11 | H41 | 1.092627 |
| C12 | C14 | 1.523936 |
| C12 | H43 | 1.094280 |
| C12 | H44 | 1.096281 |
| C13 | H46 | 1.090476 |
| C13 | C15 | 1.497867 |
| C13 | H45 | 1.090401 |
| C14 | C16 | 1.525920 |
| C14 | H47 | 1.095753 |
| C14 | H48 | 1.094616 |
| C15 | C18 | 1.486582 |
| C15 | C17 | 1.339679 |
| C16 | H50 | 1.093402 |
| C16 | H49 | 1.094637 |
| C16 | C21 | 1.522949 |
| C17 | C22 | 1.485839 |
| C18 | C19 | 1.486436 |
| C19 | C20 | 1.393896 |
| C19 | C23 | 1.389206 |
| C20 | C24 | 1.388977 |
| C20 | C22 | 1.476292 |
| C21 | H53 | 1.090254 |
| C21 | H52 | 1.091114 |
| C21 | H51 | 1.091678 |
| C23 | C25 | 1.384950 |
| C23 | H54 | 1.081261 |
| C24 | C26 | 1.384338 |
| C24 | H55 | 1.081363 |
| C25 | H56 | 1.081809 |
| C25 | C26 | 1.388947 |
| C26 | H57 | 1.081800 |
| C27 | C28 | 1.494491 |
| C28 | H59 | 1.089016 |
| C28 | H60 | 1.090967 |
| C28 | H58 | 1.085617 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86948346 | Eh |
| Nuclear Repulsion | 2829.17474558 | Eh |
| Electronic Energy | -4064.04422904 | Eh |
| One Electron Energy | -7304.35697172 | Eh |
| Two Electron Energy | 3240.31274267 | Eh |
| Potential Energy | -2464.21682560 | Eh |
| Kinetic Energy | 1229.34734214 | Eh |
| Virial Ratio | 2.00449193 | |
| Dispersion correction | -0.036874557 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.23812 | 11.28678 | 0.04866 |
| y | -8.55153 | 8.55673 | 0.00520 |
| z | 28.97606 | -29.40500 | -0.42895 |
| μ [Debye] | 1.09737 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86948346 | Eh |
| Final Single Point Energy | -1234.90635802 | |
| Nuclear Repulsion | 2829.17474558 | Eh |
| Dispersion correction | -0.036874557 | Eh |
Report data
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