GENERAL INFO
| Title: | Acequinocyl_CONF288_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345095 |
| 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 | 1.368338 |
| O1 | C27 | 1.354895 |
| O2 | C18 | 1.214460 |
| O3 | C22 | 1.214213 |
| O4 | C27 | 1.200898 |
| C5 | H30 | 1.094648 |
| C5 | H29 | 1.093890 |
| C5 | C7 | 1.524538 |
| C5 | C6 | 1.527845 |
| C6 | C8 | 1.526383 |
| C6 | H32 | 1.094626 |
| C6 | H31 | 1.094519 |
| C7 | H33 | 1.095903 |
| C7 | H34 | 1.093911 |
| C7 | C9 | 1.525688 |
| C8 | H35 | 1.093725 |
| C8 | C10 | 1.524304 |
| C8 | H36 | 1.095243 |
| C9 | H38 | 1.094907 |
| C9 | H37 | 1.093873 |
| C9 | C11 | 1.527789 |
| C10 | H39 | 1.093746 |
| C10 | H40 | 1.096144 |
| C10 | C12 | 1.527058 |
| C11 | H42 | 1.091658 |
| C11 | H41 | 1.091813 |
| C11 | C13 | 1.536147 |
| C12 | H43 | 1.093508 |
| C12 | C14 | 1.524346 |
| C12 | H44 | 1.095391 |
| C13 | C15 | 1.495812 |
| C13 | H46 | 1.093090 |
| C13 | H45 | 1.089030 |
| C14 | H47 | 1.095598 |
| C14 | H48 | 1.093754 |
| C14 | C16 | 1.526527 |
| C15 | C17 | 1.338967 |
| C15 | C18 | 1.488140 |
| C16 | H50 | 1.093277 |
| C16 | H49 | 1.094854 |
| C16 | C21 | 1.522779 |
| C17 | C22 | 1.480751 |
| C18 | C19 | 1.481983 |
| C19 | C23 | 1.388982 |
| C19 | C20 | 1.396622 |
| C20 | C22 | 1.471278 |
| C20 | C24 | 1.388708 |
| C21 | H52 | 1.091100 |
| C21 | H53 | 1.092135 |
| C21 | H51 | 1.090917 |
| C23 | C25 | 1.387242 |
| C23 | H54 | 1.081565 |
| C24 | C26 | 1.385823 |
| C24 | H55 | 1.081658 |
| C25 | H56 | 1.081552 |
| C25 | C26 | 1.388380 |
| C26 | H57 | 1.081749 |
| C27 | C28 | 1.487812 |
| C28 | H59 | 1.088670 |
| C28 | H60 | 1.091877 |
| C28 | H58 | 1.085945 |
Solvation input
| CPCM Dielectric | -0.03260524Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87957452 | Eh |
| Nuclear Repulsion | 2826.99037130 | Eh |
| Electronic Energy | -4061.86994582 | Eh |
| One Electron Energy | -7300.70908301 | Eh |
| Two Electron Energy | 3238.83913719 | Eh |
| Potential Energy | -2464.17783346 | Eh |
| Kinetic Energy | 1229.29825894 | Eh |
| Virial Ratio | 2.00454025 | |
| Dispersion correction | -0.037079141 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.50829 | 17.64284 | 0.13456 |
| y | -5.62783 | 5.96232 | 0.33448 |
| z | 28.33698 | -28.86933 | -0.53235 |
| μ [Debye] | 1.63424 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87957452 | Eh |
| Final Single Point Energy | -1234.91665366 | |
| CPCM Dielectric | -0.03260524 | Eh |
| Nuclear Repulsion | 2826.9903713 | Eh |
| Dispersion correction | -0.037079141 | Eh |
Report data
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