GENERAL INFO
| Title: | Acequinocyl_CONF293_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345348 |
| 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 | 1.359980 |
| O1 | C27 | 1.361969 |
| O2 | C18 | 1.209649 |
| O3 | C22 | 1.207879 |
| O4 | C27 | 1.191921 |
| C5 | H30 | 1.094524 |
| C5 | H29 | 1.094600 |
| C5 | C6 | 1.526554 |
| C5 | C7 | 1.527778 |
| C6 | H31 | 1.093500 |
| C6 | H32 | 1.094785 |
| C6 | C8 | 1.524126 |
| C7 | H33 | 1.094242 |
| C7 | H34 | 1.094763 |
| C7 | C9 | 1.524295 |
| C8 | C10 | 1.527145 |
| C8 | H36 | 1.094765 |
| C8 | H35 | 1.093876 |
| C9 | H38 | 1.094376 |
| C9 | H37 | 1.094233 |
| C9 | C11 | 1.522991 |
| C10 | C12 | 1.527761 |
| C10 | H39 | 1.094562 |
| C10 | H40 | 1.094809 |
| C11 | H42 | 1.094168 |
| C11 | H41 | 1.093280 |
| C11 | C13 | 1.535185 |
| C12 | H44 | 1.094633 |
| C12 | H43 | 1.094652 |
| C12 | C14 | 1.523812 |
| C13 | H46 | 1.090501 |
| C13 | C15 | 1.497993 |
| C13 | H45 | 1.090853 |
| C14 | H47 | 1.094755 |
| C14 | H48 | 1.096080 |
| C14 | C16 | 1.523462 |
| C15 | C17 | 1.338737 |
| C15 | C18 | 1.487189 |
| C16 | C21 | 1.520998 |
| C16 | H49 | 1.094496 |
| C16 | H50 | 1.094738 |
| C17 | C22 | 1.485565 |
| C18 | C19 | 1.486335 |
| C19 | C23 | 1.389652 |
| C19 | C20 | 1.393793 |
| C20 | C24 | 1.389078 |
| C20 | C22 | 1.476997 |
| C21 | H53 | 1.090181 |
| C21 | H52 | 1.091578 |
| C21 | H51 | 1.090201 |
| C23 | H54 | 1.081308 |
| C23 | C25 | 1.384777 |
| C24 | C26 | 1.384078 |
| C24 | H55 | 1.081381 |
| C25 | H56 | 1.081791 |
| C25 | C26 | 1.389079 |
| C26 | H57 | 1.081698 |
| C27 | C28 | 1.495040 |
| C28 | H60 | 1.088870 |
| C28 | H58 | 1.090676 |
| C28 | H59 | 1.085581 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87235255 | Eh |
| Nuclear Repulsion | 2798.69697970 | Eh |
| Electronic Energy | -4033.56933225 | Eh |
| One Electron Energy | -7243.35960698 | Eh |
| Two Electron Energy | 3209.79027473 | Eh |
| Potential Energy | -2464.22597333 | Eh |
| Kinetic Energy | 1229.35362078 | Eh |
| Virial Ratio | 2.00448913 | |
| Dispersion correction | -0.035316617 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.27713 | 9.41354 | 0.13641 |
| y | -7.33519 | 7.42023 | 0.08504 |
| z | 37.35122 | -37.72866 | -0.37744 |
| μ [Debye] | 1.04275 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87235255 | Eh |
| Final Single Point Energy | -1234.90766917 | |
| Nuclear Repulsion | 2798.6969797 | Eh |
| Dispersion correction | -0.035316617 | Eh |
Report data
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