GENERAL INFO
| Title: | Acequinocyl_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345409 |
| 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 | 1.361802 |
| O1 | C17 | 1.359891 |
| O2 | C18 | 1.209604 |
| O3 | C22 | 1.208694 |
| O4 | C27 | 1.191822 |
| C5 | C6 | 1.526490 |
| C5 | C7 | 1.523181 |
| C5 | H29 | 1.093557 |
| C5 | H30 | 1.095067 |
| C6 | H31 | 1.095839 |
| C6 | C8 | 1.525780 |
| C6 | H32 | 1.094406 |
| C7 | H33 | 1.094540 |
| C7 | H34 | 1.091052 |
| C7 | C9 | 1.528037 |
| C8 | C10 | 1.524426 |
| C8 | H36 | 1.093241 |
| C8 | H35 | 1.095624 |
| C9 | H37 | 1.093471 |
| C9 | H38 | 1.094418 |
| C9 | C11 | 1.530243 |
| C10 | H40 | 1.094818 |
| C10 | C12 | 1.525845 |
| C10 | H39 | 1.095790 |
| C11 | H41 | 1.092519 |
| C11 | H42 | 1.092865 |
| C11 | C13 | 1.537811 |
| C12 | H43 | 1.095853 |
| C12 | H44 | 1.095008 |
| C12 | C14 | 1.523767 |
| C13 | C15 | 1.496632 |
| C13 | H46 | 1.090174 |
| C13 | H45 | 1.091023 |
| C14 | H47 | 1.093836 |
| C14 | H48 | 1.095833 |
| C14 | C16 | 1.523241 |
| C15 | C18 | 1.488717 |
| C15 | C17 | 1.339599 |
| C16 | C21 | 1.521873 |
| C16 | H50 | 1.094265 |
| C16 | H49 | 1.095306 |
| C17 | C22 | 1.483779 |
| C18 | C19 | 1.485637 |
| C19 | C23 | 1.389001 |
| C19 | C20 | 1.393828 |
| C20 | C24 | 1.388243 |
| C20 | C22 | 1.476483 |
| C21 | H52 | 1.090434 |
| C21 | H51 | 1.091231 |
| C21 | H53 | 1.091664 |
| C23 | C25 | 1.385141 |
| C23 | H54 | 1.081347 |
| C24 | C26 | 1.384244 |
| C24 | H55 | 1.081316 |
| C25 | H56 | 1.081781 |
| C25 | C26 | 1.388861 |
| C26 | H57 | 1.081894 |
| C27 | C28 | 1.495020 |
| C28 | H60 | 1.091059 |
| C28 | H58 | 1.085791 |
| C28 | H59 | 1.089033 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87117101 | Eh |
| Nuclear Repulsion | 2856.24233819 | Eh |
| Electronic Energy | -4091.11350919 | Eh |
| One Electron Energy | -7358.44131355 | Eh |
| Two Electron Energy | 3267.32780435 | Eh |
| Potential Energy | -2464.21881613 | Eh |
| Kinetic Energy | 1229.34764512 | Eh |
| Virial Ratio | 2.00449305 | |
| Dispersion correction | -0.038007093 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.79034 | 14.88652 | 0.09618 |
| y | -8.84043 | 8.79635 | -0.04408 |
| z | 24.11207 | -24.41462 | -0.30256 |
| μ [Debye] | 0.81470 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87117101 | Eh |
| Final Single Point Energy | -1234.9091781 | |
| Nuclear Repulsion | 2856.24233819 | Eh |
| Dispersion correction | -0.038007093 | Eh |
Report data
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