GENERAL INFO
| Title: | Acequinocyl_CONF60_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345308 |
| 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 | 1.360549 |
| O1 | C27 | 1.361618 |
| O2 | C18 | 1.209564 |
| O3 | C22 | 1.207833 |
| O4 | C27 | 1.192402 |
| C5 | H30 | 1.094907 |
| C5 | H29 | 1.094022 |
| C5 | C7 | 1.523118 |
| C5 | C6 | 1.526815 |
| C6 | H31 | 1.095392 |
| C6 | H32 | 1.095247 |
| C6 | C8 | 1.527157 |
| C7 | H34 | 1.090038 |
| C7 | H33 | 1.095883 |
| C7 | C9 | 1.525294 |
| C8 | C10 | 1.526949 |
| C8 | H35 | 1.094100 |
| C8 | H36 | 1.094387 |
| C9 | H37 | 1.094311 |
| C9 | C11 | 1.529155 |
| C9 | H38 | 1.094817 |
| C10 | H40 | 1.094661 |
| C10 | C12 | 1.527413 |
| C10 | H39 | 1.094931 |
| C11 | H42 | 1.091357 |
| C11 | H41 | 1.092744 |
| C11 | C13 | 1.537916 |
| C12 | H43 | 1.094715 |
| C12 | H44 | 1.094805 |
| C12 | C14 | 1.523373 |
| C13 | C15 | 1.496053 |
| C13 | H46 | 1.092714 |
| C13 | H45 | 1.089690 |
| C14 | H48 | 1.095840 |
| C14 | H47 | 1.094759 |
| C14 | C16 | 1.523351 |
| C15 | C18 | 1.488044 |
| C15 | C17 | 1.339612 |
| C16 | C21 | 1.522017 |
| C16 | H50 | 1.094319 |
| C16 | H49 | 1.094171 |
| C17 | C22 | 1.486804 |
| C18 | C19 | 1.484715 |
| C19 | C23 | 1.389524 |
| C19 | C20 | 1.393283 |
| C20 | C24 | 1.389458 |
| C20 | C22 | 1.477522 |
| C21 | H53 | 1.090251 |
| C21 | H52 | 1.091954 |
| C21 | H51 | 1.091666 |
| C23 | H54 | 1.081390 |
| C23 | C25 | 1.384241 |
| C24 | H55 | 1.081430 |
| C24 | C26 | 1.384154 |
| C25 | H56 | 1.081639 |
| C25 | C26 | 1.389296 |
| C26 | H57 | 1.081831 |
| C27 | C28 | 1.495197 |
| C28 | H59 | 1.085829 |
| C28 | H58 | 1.091053 |
| C28 | H60 | 1.088940 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87011936 | Eh |
| Nuclear Repulsion | 2817.73127918 | Eh |
| Electronic Energy | -4052.60139854 | Eh |
| One Electron Energy | -7281.36714008 | Eh |
| Two Electron Energy | 3228.76574154 | Eh |
| Potential Energy | -2464.21465791 | Eh |
| Kinetic Energy | 1229.34453854 | Eh |
| Virial Ratio | 2.00449474 | |
| Dispersion correction | -0.037026022 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.38024 | 19.43620 | 0.05596 |
| y | 2.29830 | -2.36467 | -0.06636 |
| z | 32.84118 | -33.06925 | -0.22807 |
| μ [Debye] | 0.62027 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87011936 | Eh |
| Final Single Point Energy | -1234.90714538 | |
| Nuclear Repulsion | 2817.73127918 | Eh |
| Dispersion correction | -0.037026022 | Eh |
Report data
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