GENERAL INFO
| Title: | Acequinocyl_CONF96_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345297 |
| 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 | 1.359693 |
| O1 | C27 | 1.362163 |
| O2 | C18 | 1.209608 |
| O3 | C22 | 1.208352 |
| O4 | C27 | 1.192153 |
| C5 | H29 | 1.094461 |
| C5 | H30 | 1.093776 |
| C5 | C7 | 1.528893 |
| C5 | C6 | 1.527645 |
| C6 | H32 | 1.094206 |
| C6 | H31 | 1.095447 |
| C6 | C8 | 1.526762 |
| C7 | C9 | 1.528554 |
| C7 | H34 | 1.094005 |
| C7 | H33 | 1.094547 |
| C8 | C10 | 1.524434 |
| C8 | H36 | 1.094228 |
| C8 | H35 | 1.095843 |
| C9 | H38 | 1.092878 |
| C9 | H37 | 1.092100 |
| C9 | C11 | 1.525887 |
| C10 | H39 | 1.096510 |
| C10 | H40 | 1.093698 |
| C10 | C12 | 1.523400 |
| C11 | H41 | 1.092856 |
| C11 | H42 | 1.093651 |
| C11 | C13 | 1.535129 |
| C12 | H44 | 1.095220 |
| C12 | C14 | 1.522075 |
| C12 | H43 | 1.095912 |
| C13 | H46 | 1.090329 |
| C13 | C15 | 1.499087 |
| C13 | H45 | 1.090965 |
| C14 | C16 | 1.522591 |
| C14 | H48 | 1.095061 |
| C14 | H47 | 1.095396 |
| C15 | C17 | 1.339767 |
| C15 | C18 | 1.486739 |
| C16 | H50 | 1.094033 |
| C16 | H49 | 1.094395 |
| C16 | C21 | 1.522488 |
| C17 | C22 | 1.485648 |
| C18 | C19 | 1.486459 |
| C19 | C20 | 1.393724 |
| C19 | C23 | 1.389279 |
| C20 | C24 | 1.389071 |
| C20 | C22 | 1.475860 |
| C21 | H51 | 1.090380 |
| C21 | H53 | 1.091492 |
| C21 | H52 | 1.092207 |
| C23 | C25 | 1.384784 |
| C23 | H54 | 1.081221 |
| C24 | C26 | 1.384172 |
| C24 | H55 | 1.081483 |
| C25 | H56 | 1.081840 |
| C25 | C26 | 1.389022 |
| C26 | H57 | 1.081790 |
| C27 | C28 | 1.494755 |
| C28 | H60 | 1.089051 |
| C28 | H58 | 1.091080 |
| C28 | H59 | 1.085675 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87248122 | Eh |
| Nuclear Repulsion | 2816.03433490 | Eh |
| Electronic Energy | -4050.90681612 | Eh |
| One Electron Energy | -7278.09476823 | Eh |
| Two Electron Energy | 3227.18795211 | Eh |
| Potential Energy | -2464.21851119 | Eh |
| Kinetic Energy | 1229.34602997 | Eh |
| Virial Ratio | 2.00449544 | |
| Dispersion correction | -0.035504835 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.29538 | 13.37293 | 0.07755 |
| y | -9.72877 | 9.69521 | -0.03356 |
| z | 27.36064 | -27.80556 | -0.44493 |
| μ [Debye] | 1.15113 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87248122 | Eh |
| Final Single Point Energy | -1234.90798605 | |
| Nuclear Repulsion | 2816.0343349 | Eh |
| Dispersion correction | -0.035504835 | Eh |
Report data
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