GENERAL INFO
| Title: | Acequinocyl_CONF153_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345388 |
| 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 | 1.362823 |
| O1 | C17 | 1.359358 |
| O2 | C18 | 1.209627 |
| O3 | C22 | 1.207828 |
| O4 | C27 | 1.191756 |
| C5 | H30 | 1.094354 |
| C5 | H29 | 1.093498 |
| C5 | C7 | 1.529133 |
| C5 | C6 | 1.524853 |
| C6 | H31 | 1.094613 |
| C6 | H32 | 1.096148 |
| C6 | C8 | 1.522695 |
| C7 | C9 | 1.527356 |
| C7 | H34 | 1.094262 |
| C7 | H33 | 1.094813 |
| C8 | C10 | 1.523448 |
| C8 | H36 | 1.095803 |
| C8 | H35 | 1.094141 |
| C9 | H37 | 1.090312 |
| C9 | H38 | 1.092967 |
| C9 | C11 | 1.529868 |
| C10 | H39 | 1.096354 |
| C10 | C12 | 1.525297 |
| C10 | H40 | 1.095327 |
| C11 | C13 | 1.536400 |
| C11 | H41 | 1.091675 |
| C11 | H42 | 1.093203 |
| C12 | C14 | 1.525503 |
| C12 | H43 | 1.094695 |
| C12 | H44 | 1.095254 |
| C13 | H45 | 1.091000 |
| C13 | H46 | 1.090100 |
| C13 | C15 | 1.499679 |
| C14 | H48 | 1.095832 |
| C14 | H47 | 1.094820 |
| C14 | C16 | 1.523027 |
| C15 | C18 | 1.488283 |
| C15 | C17 | 1.340249 |
| C16 | C21 | 1.522066 |
| C16 | H50 | 1.093244 |
| C16 | H49 | 1.095156 |
| C17 | C22 | 1.485771 |
| C18 | C19 | 1.486247 |
| C19 | C23 | 1.389159 |
| C19 | C20 | 1.393677 |
| C20 | C22 | 1.476647 |
| C20 | C24 | 1.388948 |
| C21 | H52 | 1.091252 |
| C21 | H51 | 1.091201 |
| C21 | H53 | 1.090862 |
| C23 | H54 | 1.081274 |
| C23 | C25 | 1.384956 |
| C24 | C26 | 1.384094 |
| C24 | H55 | 1.081494 |
| C25 | H56 | 1.081789 |
| C25 | C26 | 1.388915 |
| C26 | H57 | 1.081663 |
| C27 | C28 | 1.494958 |
| C28 | H58 | 1.085720 |
| C28 | H59 | 1.088998 |
| C28 | H60 | 1.090969 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87103519 | Eh |
| Nuclear Repulsion | 2795.80814294 | Eh |
| Electronic Energy | -4030.67917813 | Eh |
| One Electron Energy | -7237.43911781 | Eh |
| Two Electron Energy | 3206.75993968 | Eh |
| Potential Energy | -2464.21282259 | Eh |
| Kinetic Energy | 1229.34178741 | Eh |
| Virial Ratio | 2.00449773 | |
| Dispersion correction | -0.035639381 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.83167 | 19.88941 | 0.05775 |
| y | -3.07398 | 3.01142 | -0.06256 |
| z | 29.43580 | -29.76499 | -0.32918 |
| μ [Debye] | 0.86425 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87103519 | Eh |
| Final Single Point Energy | -1234.90667457 | |
| Nuclear Repulsion | 2795.80814294 | Eh |
| Dispersion correction | -0.035639381 | Eh |
Report data
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