GENERAL INFO
| Title: | Acequinocyl_CONF88_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345300 |
| 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 | 1.361410 |
| O1 | C17 | 1.360179 |
| O2 | C18 | 1.209587 |
| O3 | C22 | 1.207974 |
| O4 | C27 | 1.191844 |
| C5 | C6 | 1.526767 |
| C5 | H30 | 1.095047 |
| C5 | H29 | 1.093172 |
| C5 | C7 | 1.524039 |
| C6 | C8 | 1.524793 |
| C6 | H32 | 1.094303 |
| C6 | H31 | 1.096127 |
| C7 | C9 | 1.527879 |
| C7 | H34 | 1.090896 |
| C7 | H33 | 1.094715 |
| C8 | H35 | 1.095292 |
| C8 | C10 | 1.523159 |
| C8 | H36 | 1.094016 |
| C9 | C11 | 1.529877 |
| C9 | H37 | 1.093724 |
| C9 | H38 | 1.094594 |
| C10 | H40 | 1.094861 |
| C10 | H39 | 1.095969 |
| C10 | C12 | 1.523127 |
| C11 | C13 | 1.538023 |
| C11 | H42 | 1.092928 |
| C11 | H41 | 1.092398 |
| C12 | H44 | 1.093956 |
| C12 | H43 | 1.094373 |
| C12 | C14 | 1.526432 |
| C13 | H45 | 1.091316 |
| C13 | C15 | 1.497193 |
| C13 | H46 | 1.090261 |
| C14 | H47 | 1.095017 |
| C14 | H48 | 1.094532 |
| C14 | C16 | 1.527871 |
| C15 | C18 | 1.489205 |
| C15 | C17 | 1.339819 |
| C16 | C21 | 1.523231 |
| C16 | H50 | 1.093258 |
| C16 | H49 | 1.093049 |
| C17 | C22 | 1.484324 |
| C18 | C19 | 1.486050 |
| C19 | C23 | 1.389188 |
| C19 | C20 | 1.394126 |
| C20 | C24 | 1.388614 |
| C20 | C22 | 1.477148 |
| C21 | H51 | 1.092291 |
| C21 | H53 | 1.090969 |
| C21 | H52 | 1.090365 |
| C23 | C25 | 1.385210 |
| C23 | H54 | 1.081340 |
| C24 | C26 | 1.384426 |
| C24 | H55 | 1.081331 |
| C25 | H56 | 1.081810 |
| C25 | C26 | 1.388975 |
| C26 | H57 | 1.081744 |
| C27 | C28 | 1.495292 |
| C28 | H58 | 1.085586 |
| C28 | H59 | 1.089050 |
| C28 | H60 | 1.090802 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.86953407 | Eh |
| Nuclear Repulsion | 2813.61379535 | Eh |
| Electronic Energy | -4048.48332941 | Eh |
| One Electron Energy | -7273.14674028 | Eh |
| Two Electron Energy | 3224.66341087 | Eh |
| Potential Energy | -2464.21425833 | Eh |
| Kinetic Energy | 1229.34472426 | Eh |
| Virial Ratio | 2.00449411 | |
| Dispersion correction | -0.036729264 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.22170 | 20.29002 | 0.06832 |
| y | -2.32576 | 2.28061 | -0.04516 |
| z | 29.91963 | -30.22517 | -0.30554 |
| μ [Debye] | 0.80404 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.86953407 | Eh |
| Final Single Point Energy | -1234.90626333 | |
| Nuclear Repulsion | 2813.61379535 | Eh |
| Dispersion correction | -0.036729264 | Eh |
Report data
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