GENERAL INFO
| Title: | Acequinocyl_CONF49_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345315 |
| 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 | 1.361930 |
| O1 | C17 | 1.360711 |
| O2 | C18 | 1.209695 |
| O3 | C22 | 1.207865 |
| O4 | C27 | 1.192309 |
| C5 | H30 | 1.094767 |
| C5 | H29 | 1.093099 |
| C5 | C7 | 1.522530 |
| C5 | C6 | 1.525995 |
| C6 | C8 | 1.525687 |
| C6 | H32 | 1.094738 |
| C6 | H31 | 1.095533 |
| C7 | H33 | 1.095989 |
| C7 | H34 | 1.091023 |
| C7 | C9 | 1.524593 |
| C8 | C10 | 1.523282 |
| C8 | H36 | 1.095740 |
| C8 | H35 | 1.094809 |
| C9 | C11 | 1.528988 |
| C9 | H37 | 1.094066 |
| C9 | H38 | 1.094935 |
| C10 | H40 | 1.095791 |
| C10 | H39 | 1.095366 |
| C10 | C12 | 1.522808 |
| C11 | H41 | 1.092550 |
| C11 | C13 | 1.537590 |
| C11 | H42 | 1.091443 |
| C12 | C14 | 1.523588 |
| C12 | H43 | 1.095771 |
| C12 | H44 | 1.094256 |
| C13 | H45 | 1.089696 |
| C13 | C15 | 1.496633 |
| C13 | H46 | 1.092705 |
| C14 | H47 | 1.094195 |
| C14 | H48 | 1.095772 |
| C14 | C16 | 1.526713 |
| C15 | C18 | 1.487946 |
| C15 | C17 | 1.339819 |
| C16 | C21 | 1.523231 |
| C16 | H49 | 1.093023 |
| C16 | H50 | 1.094785 |
| C17 | C22 | 1.485944 |
| C18 | C19 | 1.485706 |
| C19 | C20 | 1.393383 |
| C19 | C23 | 1.389376 |
| C20 | C24 | 1.388985 |
| C20 | C22 | 1.476390 |
| C21 | H53 | 1.090600 |
| C21 | H52 | 1.091428 |
| C21 | H51 | 1.090623 |
| C23 | H54 | 1.081421 |
| C23 | C25 | 1.384906 |
| C24 | C26 | 1.383758 |
| C24 | H55 | 1.081498 |
| C25 | H56 | 1.082019 |
| C25 | C26 | 1.389293 |
| C26 | H57 | 1.081929 |
| C27 | C28 | 1.495242 |
| C28 | H59 | 1.089012 |
| C28 | H58 | 1.085715 |
| C28 | H60 | 1.090896 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87121365 | Eh |
| Nuclear Repulsion | 2786.14116690 | Eh |
| Electronic Energy | -4021.01238055 | Eh |
| One Electron Energy | -7218.13373050 | Eh |
| Two Electron Energy | 3197.12134995 | Eh |
| Potential Energy | -2464.22527538 | Eh |
| Kinetic Energy | 1229.35406173 | Eh |
| Virial Ratio | 2.00448785 | |
| Dispersion correction | -0.035779329 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.60357 | 21.62062 | 0.01705 |
| y | -0.11812 | 0.05832 | -0.05980 |
| z | 29.75351 | -30.05316 | -0.29965 |
| μ [Debye] | 0.77787 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87121365 | Eh |
| Final Single Point Energy | -1234.90699298 | |
| Nuclear Repulsion | 2786.1411669 | Eh |
| Dispersion correction | -0.035779329 | Eh |
Report data
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