GENERAL INFO
| Title: | Acequinocyl_CONF29_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345350 |
| 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 | 1.363107 |
| O1 | C17 | 1.359165 |
| O2 | C18 | 1.209798 |
| O3 | C22 | 1.207827 |
| O4 | C27 | 1.192766 |
| C5 | C6 | 1.525048 |
| C5 | H29 | 1.095820 |
| C5 | H30 | 1.094305 |
| C5 | C7 | 1.529165 |
| C6 | H31 | 1.092812 |
| C6 | H32 | 1.096133 |
| C6 | C8 | 1.524601 |
| C7 | C9 | 1.528253 |
| C7 | H33 | 1.094737 |
| C7 | H34 | 1.094038 |
| C8 | H36 | 1.094960 |
| C8 | H35 | 1.096075 |
| C8 | C10 | 1.526135 |
| C9 | H38 | 1.093458 |
| C9 | H37 | 1.091577 |
| C9 | C11 | 1.528901 |
| C10 | H40 | 1.095782 |
| C10 | C12 | 1.524154 |
| C10 | H39 | 1.094956 |
| C11 | H41 | 1.090548 |
| C11 | H42 | 1.092878 |
| C11 | C13 | 1.534712 |
| C12 | C14 | 1.524765 |
| C12 | H44 | 1.093020 |
| C12 | H43 | 1.095556 |
| C13 | C15 | 1.498389 |
| C13 | H45 | 1.092224 |
| C13 | H46 | 1.090225 |
| C14 | H48 | 1.095893 |
| C14 | C16 | 1.526282 |
| C14 | H47 | 1.094968 |
| C15 | C18 | 1.488780 |
| C15 | C17 | 1.340161 |
| C16 | H50 | 1.094664 |
| C16 | H49 | 1.093587 |
| C16 | C21 | 1.522499 |
| C17 | C22 | 1.488619 |
| C18 | C19 | 1.485858 |
| C19 | C23 | 1.389605 |
| C19 | C20 | 1.392520 |
| C20 | C22 | 1.475153 |
| C20 | C24 | 1.389057 |
| C21 | H51 | 1.091877 |
| C21 | H53 | 1.090429 |
| C21 | H52 | 1.089177 |
| C23 | C25 | 1.384968 |
| C23 | H54 | 1.081334 |
| C24 | C26 | 1.384092 |
| C24 | H55 | 1.081404 |
| C25 | C26 | 1.389447 |
| C25 | H56 | 1.081791 |
| C26 | H57 | 1.081674 |
| C27 | C28 | 1.493919 |
| C28 | H60 | 1.088987 |
| C28 | H59 | 1.091050 |
| C28 | H58 | 1.085694 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87111517 | Eh |
| Nuclear Repulsion | 2852.04679697 | Eh |
| Electronic Energy | -4086.91791214 | Eh |
| One Electron Energy | -7350.10328923 | Eh |
| Two Electron Energy | 3263.18537710 | Eh |
| Potential Energy | -2464.20893235 | Eh |
| Kinetic Energy | 1229.33781718 | Eh |
| Virial Ratio | 2.00450104 | |
| Dispersion correction | -0.037129903 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.21512 | 12.27666 | 0.06153 |
| y | -14.95498 | 15.00392 | 0.04894 |
| z | -25.18588 | 25.58489 | 0.39901 |
| μ [Debye] | 1.03370 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87111517 | Eh |
| Final Single Point Energy | -1234.90824507 | |
| Nuclear Repulsion | 2852.04679697 | Eh |
| Dispersion correction | -0.037129903 | Eh |
Report data
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