GENERAL INFO
| Title: | Acequinocyl_CONF231_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345367 |
| 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 | 1.362737 |
| O1 | C17 | 1.359659 |
| O2 | C18 | 1.209878 |
| O3 | C22 | 1.207615 |
| O4 | C27 | 1.191888 |
| C5 | C7 | 1.525773 |
| C5 | H30 | 1.095077 |
| C5 | H29 | 1.094707 |
| C5 | C6 | 1.529128 |
| C6 | H31 | 1.093512 |
| C6 | H32 | 1.093595 |
| C6 | C8 | 1.531553 |
| C7 | C9 | 1.522449 |
| C7 | H34 | 1.095060 |
| C7 | H33 | 1.094545 |
| C8 | H35 | 1.096365 |
| C8 | C10 | 1.527823 |
| C8 | H36 | 1.094575 |
| C9 | C11 | 1.521163 |
| C9 | H38 | 1.096299 |
| C9 | H37 | 1.091588 |
| C10 | H39 | 1.095005 |
| C10 | C12 | 1.523067 |
| C10 | H40 | 1.093583 |
| C11 | H42 | 1.093636 |
| C11 | H41 | 1.092130 |
| C11 | C13 | 1.533993 |
| C12 | H44 | 1.095878 |
| C12 | H43 | 1.095756 |
| C12 | C14 | 1.523304 |
| C13 | H45 | 1.091566 |
| C13 | C15 | 1.497778 |
| C13 | H46 | 1.090454 |
| C14 | H48 | 1.095706 |
| C14 | C16 | 1.524217 |
| C14 | H47 | 1.095733 |
| C15 | C17 | 1.340463 |
| C15 | C18 | 1.487959 |
| C16 | H49 | 1.094436 |
| C16 | H50 | 1.094409 |
| C16 | C21 | 1.520840 |
| C17 | C22 | 1.488377 |
| C18 | C19 | 1.485162 |
| C19 | C20 | 1.393103 |
| C19 | C23 | 1.389239 |
| C20 | C24 | 1.389680 |
| C20 | C22 | 1.477125 |
| C21 | H52 | 1.090500 |
| C21 | H53 | 1.090887 |
| C21 | H51 | 1.091668 |
| C23 | H54 | 1.081177 |
| C23 | C25 | 1.384106 |
| C24 | H55 | 1.081424 |
| C24 | C26 | 1.384394 |
| C25 | C26 | 1.389132 |
| C25 | H56 | 1.081674 |
| C26 | H57 | 1.081782 |
| C27 | C28 | 1.495296 |
| C28 | H60 | 1.091140 |
| C28 | H58 | 1.089189 |
| C28 | H59 | 1.085771 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87214167 | Eh |
| Nuclear Repulsion | 2795.95548702 | Eh |
| Electronic Energy | -4030.82762869 | Eh |
| One Electron Energy | -7237.86463120 | Eh |
| Two Electron Energy | 3207.03700251 | Eh |
| Potential Energy | -2464.21423628 | Eh |
| Kinetic Energy | 1229.34209461 | Eh |
| Virial Ratio | 2.00449838 | |
| Dispersion correction | -0.035271203 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.71407 | 18.94851 | 0.23444 |
| y | -26.17984 | 26.50894 | 0.32910 |
| z | 19.64403 | -19.85921 | -0.21518 |
| μ [Debye] | 1.16360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87214167 | Eh |
| Final Single Point Energy | -1234.90741288 | |
| Nuclear Repulsion | 2795.95548702 | Eh |
| Dispersion correction | -0.035271203 | Eh |
Report data
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