GENERAL INFO
| Title: | Acequinocyl_CONF334_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345334 |
| 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 | 1.358525 |
| O1 | C27 | 1.364820 |
| O2 | C18 | 1.210024 |
| O3 | C22 | 1.207627 |
| O4 | C27 | 1.191348 |
| C5 | H30 | 1.093983 |
| C5 | C6 | 1.526147 |
| C5 | C7 | 1.527825 |
| C5 | H29 | 1.095719 |
| C6 | H32 | 1.095584 |
| C6 | H31 | 1.093712 |
| C6 | C8 | 1.523625 |
| C7 | H34 | 1.093190 |
| C7 | H33 | 1.094126 |
| C7 | C9 | 1.526339 |
| C8 | H35 | 1.095582 |
| C8 | C10 | 1.527120 |
| C8 | H36 | 1.094587 |
| C9 | H37 | 1.093620 |
| C9 | H38 | 1.092774 |
| C9 | C11 | 1.524402 |
| C10 | H40 | 1.095898 |
| C10 | H39 | 1.093539 |
| C10 | C12 | 1.525941 |
| C11 | H41 | 1.091204 |
| C11 | H42 | 1.093868 |
| C11 | C13 | 1.538839 |
| C12 | H43 | 1.096169 |
| C12 | C14 | 1.526631 |
| C12 | H44 | 1.093306 |
| C13 | C15 | 1.501418 |
| C13 | H46 | 1.088478 |
| C13 | H45 | 1.092607 |
| C14 | H48 | 1.094754 |
| C14 | C16 | 1.524640 |
| C14 | H47 | 1.095904 |
| C15 | C17 | 1.338977 |
| C15 | C18 | 1.488892 |
| C16 | H49 | 1.093085 |
| C16 | H50 | 1.094328 |
| C16 | C21 | 1.522336 |
| C17 | C22 | 1.486132 |
| C18 | C19 | 1.485787 |
| C19 | C23 | 1.389606 |
| C19 | C20 | 1.392813 |
| C20 | C24 | 1.389384 |
| C20 | C22 | 1.475846 |
| C21 | H52 | 1.091471 |
| C21 | H53 | 1.090159 |
| C21 | H51 | 1.091465 |
| C23 | H54 | 1.081294 |
| C23 | C25 | 1.384514 |
| C24 | C26 | 1.383643 |
| C24 | H55 | 1.081429 |
| C25 | H56 | 1.081846 |
| C25 | C26 | 1.389127 |
| C26 | H57 | 1.081644 |
| C27 | C28 | 1.494925 |
| C28 | H59 | 1.085781 |
| C28 | H60 | 1.089374 |
| C28 | H58 | 1.091130 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87030425 | Eh |
| Nuclear Repulsion | 2786.03383534 | Eh |
| Electronic Energy | -4020.90413958 | Eh |
| One Electron Energy | -7217.84463222 | Eh |
| Two Electron Energy | 3196.94049264 | Eh |
| Potential Energy | -2464.21815806 | Eh |
| Kinetic Energy | 1229.34785381 | Eh |
| Virial Ratio | 2.00449218 | |
| Dispersion correction | -0.036148402 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.47111 | 21.52796 | 0.05684 |
| y | -1.54870 | 1.60838 | 0.05968 |
| z | 31.87272 | -32.19351 | -0.32078 |
| μ [Debye] | 0.84185 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87030425 | Eh |
| Final Single Point Energy | -1234.90645265 | |
| Nuclear Repulsion | 2786.03383534 | Eh |
| Dispersion correction | -0.036148402 | Eh |
Report data
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