GENERAL INFO
| Title: | Acequinocyl_CONF69_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345305 |
| 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 | 1.359351 |
| O1 | C27 | 1.366015 |
| O2 | C18 | 1.210131 |
| O3 | C22 | 1.207952 |
| O4 | C27 | 1.190531 |
| C5 | C6 | 1.526464 |
| C5 | C7 | 1.523044 |
| C5 | H30 | 1.095501 |
| C5 | H29 | 1.094588 |
| C6 | C8 | 1.524503 |
| C6 | H32 | 1.095504 |
| C6 | H31 | 1.094539 |
| C7 | H33 | 1.090807 |
| C7 | C9 | 1.524908 |
| C7 | H34 | 1.095664 |
| C8 | C10 | 1.522644 |
| C8 | H36 | 1.094294 |
| C8 | H35 | 1.096125 |
| C9 | H37 | 1.093959 |
| C9 | H38 | 1.094035 |
| C9 | C11 | 1.529455 |
| C10 | C12 | 1.522207 |
| C10 | H39 | 1.095451 |
| C10 | H40 | 1.095396 |
| C11 | H42 | 1.092759 |
| C11 | H41 | 1.093483 |
| C11 | C13 | 1.537215 |
| C12 | C14 | 1.521652 |
| C12 | H43 | 1.095273 |
| C12 | H44 | 1.095171 |
| C13 | C15 | 1.498342 |
| C13 | H46 | 1.090132 |
| C13 | H45 | 1.091718 |
| C14 | H47 | 1.095448 |
| C14 | C16 | 1.523560 |
| C14 | H48 | 1.095486 |
| C15 | C18 | 1.487680 |
| C15 | C17 | 1.339244 |
| C16 | C21 | 1.521490 |
| C16 | H50 | 1.094859 |
| C16 | H49 | 1.094605 |
| C17 | C22 | 1.484289 |
| C18 | C19 | 1.486122 |
| C19 | C23 | 1.389581 |
| C19 | C20 | 1.393561 |
| C20 | C24 | 1.389451 |
| C20 | C22 | 1.477358 |
| C21 | H53 | 1.091167 |
| C21 | H51 | 1.090287 |
| C21 | H52 | 1.091202 |
| C23 | C25 | 1.384412 |
| C23 | H54 | 1.081321 |
| C24 | H55 | 1.081466 |
| C24 | C26 | 1.383773 |
| C25 | C26 | 1.388884 |
| C25 | H56 | 1.081897 |
| C26 | H57 | 1.081764 |
| C27 | C28 | 1.495392 |
| C28 | H58 | 1.089183 |
| C28 | H59 | 1.085666 |
| C28 | H60 | 1.090907 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87186848 | Eh |
| Nuclear Repulsion | 2736.18234662 | Eh |
| Electronic Energy | -3971.05421510 | Eh |
| One Electron Energy | -7117.92720033 | Eh |
| Two Electron Energy | 3146.87298523 | Eh |
| Potential Energy | -2464.23175079 | Eh |
| Kinetic Energy | 1229.35988232 | Eh |
| Virial Ratio | 2.00448362 | |
| Dispersion correction | -0.034056761 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.46421 | 24.22815 | -0.23606 |
| y | 1.84538 | -2.06936 | -0.22398 |
| z | 34.06282 | -33.48408 | 0.57874 |
| μ [Debye] | 1.68763 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87186848 | Eh |
| Final Single Point Energy | -1234.90592524 | |
| Nuclear Repulsion | 2736.18234662 | Eh |
| Dispersion correction | -0.034056761 | Eh |
Report data
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