GENERAL INFO
| Title: | Acequinocyl_CONF27_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345356 |
| 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 | 1.360009 |
| O1 | C27 | 1.361705 |
| O2 | C18 | 1.209670 |
| O3 | C22 | 1.208138 |
| O4 | C27 | 1.191931 |
| C5 | H30 | 1.094775 |
| C5 | H29 | 1.093127 |
| C5 | C7 | 1.523715 |
| C5 | C6 | 1.527655 |
| C6 | H31 | 1.095182 |
| C6 | H32 | 1.094609 |
| C6 | C8 | 1.525931 |
| C7 | C9 | 1.528056 |
| C7 | H34 | 1.090142 |
| C7 | H33 | 1.094615 |
| C8 | C10 | 1.526678 |
| C8 | H35 | 1.093676 |
| C8 | H36 | 1.093345 |
| C9 | C11 | 1.529709 |
| C9 | H37 | 1.093796 |
| C9 | H38 | 1.094733 |
| C10 | H40 | 1.094618 |
| C10 | C12 | 1.527508 |
| C10 | H39 | 1.094879 |
| C11 | H42 | 1.092920 |
| C11 | C13 | 1.538231 |
| C11 | H41 | 1.092547 |
| C12 | H43 | 1.094535 |
| C12 | H44 | 1.094712 |
| C12 | C14 | 1.523598 |
| C13 | C15 | 1.496422 |
| C13 | H46 | 1.090063 |
| C13 | H45 | 1.091076 |
| C14 | H48 | 1.095749 |
| C14 | C16 | 1.523002 |
| C14 | H47 | 1.094583 |
| C15 | C18 | 1.488232 |
| C15 | C17 | 1.339533 |
| C16 | C21 | 1.522355 |
| C16 | H50 | 1.094268 |
| C16 | H49 | 1.094157 |
| C17 | C22 | 1.484442 |
| C18 | C19 | 1.485539 |
| C19 | C23 | 1.389325 |
| C19 | C20 | 1.393835 |
| C20 | C24 | 1.388989 |
| C20 | C22 | 1.477375 |
| C21 | H53 | 1.091629 |
| C21 | H52 | 1.090198 |
| C21 | H51 | 1.091890 |
| C23 | H54 | 1.081429 |
| C23 | C25 | 1.384460 |
| C24 | H55 | 1.081504 |
| C24 | C26 | 1.384347 |
| C25 | C26 | 1.388976 |
| C25 | H56 | 1.081742 |
| C26 | H57 | 1.081867 |
| C27 | C28 | 1.495255 |
| C28 | H58 | 1.085641 |
| C28 | H60 | 1.090872 |
| C28 | H59 | 1.089061 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86913778 | Eh |
| Nuclear Repulsion | 2832.39169939 | Eh |
| Electronic Energy | -4067.26083717 | Eh |
| One Electron Energy | -7310.65659810 | Eh |
| Two Electron Energy | 3243.39576093 | Eh |
| Potential Energy | -2464.21766657 | Eh |
| Kinetic Energy | 1229.34852879 | Eh |
| Virial Ratio | 2.00449068 | |
| Dispersion correction | -0.037838409 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.23424 | 18.29660 | 0.06236 |
| y | 2.88013 | -2.90603 | -0.02590 |
| z | 32.10823 | -32.40626 | -0.29802 |
| μ [Debye] | 0.77672 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86913778 | Eh |
| Final Single Point Energy | -1234.90697619 | |
| Nuclear Repulsion | 2832.39169939 | Eh |
| Dispersion correction | -0.037838409 | Eh |
Report data
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