GENERAL INFO
| Title: | Acequinocyl_CONF483_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345317 |
| 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 | 1.359894 |
| O1 | C27 | 1.362579 |
| O2 | C18 | 1.209668 |
| O3 | C22 | 1.208012 |
| O4 | C27 | 1.192126 |
| C5 | H30 | 1.093488 |
| C5 | C6 | 1.529715 |
| C5 | H29 | 1.094481 |
| C5 | C7 | 1.531249 |
| C6 | H31 | 1.095872 |
| C6 | C8 | 1.527005 |
| C6 | H32 | 1.094831 |
| C7 | C9 | 1.527671 |
| C7 | H34 | 1.094565 |
| C7 | H33 | 1.095254 |
| C8 | C10 | 1.523296 |
| C8 | H36 | 1.094466 |
| C8 | H35 | 1.093324 |
| C9 | H37 | 1.089329 |
| C9 | H38 | 1.093493 |
| C9 | C11 | 1.523811 |
| C10 | C12 | 1.523680 |
| C10 | H40 | 1.095997 |
| C10 | H39 | 1.095449 |
| C11 | C13 | 1.534972 |
| C11 | H41 | 1.091807 |
| C11 | H42 | 1.094034 |
| C12 | H43 | 1.094126 |
| C12 | H44 | 1.096139 |
| C12 | C14 | 1.525221 |
| C13 | H45 | 1.091026 |
| C13 | H46 | 1.090167 |
| C13 | C15 | 1.499148 |
| C14 | H48 | 1.094431 |
| C14 | C16 | 1.526015 |
| C14 | H47 | 1.095851 |
| C15 | C17 | 1.339419 |
| C15 | C18 | 1.488194 |
| C16 | H50 | 1.093328 |
| C16 | H49 | 1.094408 |
| C16 | C21 | 1.522641 |
| C17 | C22 | 1.484990 |
| C18 | C19 | 1.486475 |
| C19 | C23 | 1.389512 |
| C19 | C20 | 1.393514 |
| C20 | C24 | 1.388590 |
| C20 | C22 | 1.476233 |
| C21 | H53 | 1.091089 |
| C21 | H51 | 1.090113 |
| C21 | H52 | 1.091400 |
| C23 | H54 | 1.081341 |
| C23 | C25 | 1.384975 |
| C24 | C26 | 1.383638 |
| C24 | H55 | 1.081426 |
| C25 | H56 | 1.081841 |
| C25 | C26 | 1.389112 |
| C26 | H57 | 1.081789 |
| C27 | C28 | 1.495094 |
| C28 | H59 | 1.085727 |
| C28 | H60 | 1.089038 |
| C28 | H58 | 1.091013 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86937525 | Eh |
| Nuclear Repulsion | 2816.82246910 | Eh |
| Electronic Energy | -4051.69184435 | Eh |
| One Electron Energy | -7279.55182560 | Eh |
| Two Electron Energy | 3227.85998125 | Eh |
| Potential Energy | -2464.21716639 | Eh |
| Kinetic Energy | 1229.34779114 | Eh |
| Virial Ratio | 2.00449147 | |
| Dispersion correction | -0.036742770 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.21622 | 14.25618 | 0.03996 |
| y | -5.08917 | 5.10148 | 0.01231 |
| z | 29.42986 | -29.86936 | -0.43950 |
| μ [Debye] | 1.12216 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86937525 | Eh |
| Final Single Point Energy | -1234.90611802 | |
| Nuclear Repulsion | 2816.8224691 | Eh |
| Dispersion correction | -0.036742770 | Eh |
Report data
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