GENERAL INFO
| Title: | Acequinocyl_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345314 |
| 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 | 1.361870 |
| O1 | C17 | 1.360041 |
| O2 | C18 | 1.209703 |
| O3 | C22 | 1.208001 |
| O4 | C27 | 1.192036 |
| C5 | C6 | 1.526209 |
| C5 | H30 | 1.094956 |
| C5 | H29 | 1.092209 |
| C5 | C7 | 1.523566 |
| C6 | C8 | 1.525058 |
| C6 | H32 | 1.094163 |
| C6 | H31 | 1.095832 |
| C7 | C9 | 1.528102 |
| C7 | H34 | 1.090471 |
| C7 | H33 | 1.094783 |
| C8 | C10 | 1.522981 |
| C8 | H36 | 1.094755 |
| C8 | H35 | 1.094918 |
| C9 | H37 | 1.093849 |
| C9 | H38 | 1.094664 |
| C9 | C11 | 1.529881 |
| C10 | H40 | 1.095751 |
| C10 | H39 | 1.095244 |
| C10 | C12 | 1.522344 |
| C11 | H41 | 1.092255 |
| C11 | H42 | 1.092915 |
| C11 | C13 | 1.537496 |
| C12 | C14 | 1.522246 |
| C12 | H43 | 1.095530 |
| C12 | H44 | 1.095242 |
| C13 | H45 | 1.091229 |
| C13 | C15 | 1.497746 |
| C13 | H46 | 1.090027 |
| C14 | H47 | 1.095326 |
| C14 | H48 | 1.095553 |
| C14 | C16 | 1.523607 |
| C15 | C18 | 1.489286 |
| C15 | C17 | 1.339622 |
| C16 | C21 | 1.521830 |
| C16 | H50 | 1.094937 |
| C16 | H49 | 1.094444 |
| C17 | C22 | 1.484588 |
| C18 | C19 | 1.486028 |
| C19 | C23 | 1.389116 |
| C19 | C20 | 1.394013 |
| C20 | C24 | 1.388486 |
| C20 | C22 | 1.476854 |
| C21 | H52 | 1.090343 |
| C21 | H51 | 1.091162 |
| C21 | H53 | 1.091110 |
| C23 | C25 | 1.385248 |
| C23 | H54 | 1.081425 |
| C24 | C26 | 1.384167 |
| C24 | H55 | 1.081384 |
| C25 | H56 | 1.081858 |
| C25 | C26 | 1.389040 |
| C26 | H57 | 1.081927 |
| C27 | C28 | 1.495268 |
| C28 | H60 | 1.085781 |
| C28 | H58 | 1.089057 |
| C28 | H59 | 1.091096 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87171930 | Eh |
| Nuclear Repulsion | 2789.35240338 | Eh |
| Electronic Energy | -4024.22412268 | Eh |
| One Electron Energy | -7224.61125394 | Eh |
| Two Electron Energy | 3200.38713126 | Eh |
| Potential Energy | -2464.22025689 | Eh |
| Kinetic Energy | 1229.34853759 | Eh |
| Virial Ratio | 2.00449277 | |
| Dispersion correction | -0.035765151 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.75326 | 22.82600 | 0.07274 |
| y | -4.74407 | 4.72861 | -0.01546 |
| z | 27.96202 | -28.31337 | -0.35135 |
| μ [Debye] | 0.91283 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.8717193 | Eh |
| Final Single Point Energy | -1234.90748445 | |
| Nuclear Repulsion | 2789.35240338 | Eh |
| Dispersion correction | -0.035765151 | Eh |
Report data
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