GENERAL INFO
| Title: | Acequinocyl_CONF198_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345377 |
| 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 | 1.359635 |
| O1 | C27 | 1.361918 |
| O2 | C18 | 1.209779 |
| O3 | C22 | 1.207415 |
| O4 | C27 | 1.192058 |
| C5 | H30 | 1.094257 |
| C5 | C7 | 1.529049 |
| C5 | H29 | 1.094171 |
| C5 | C6 | 1.529126 |
| C6 | C8 | 1.525427 |
| C6 | H32 | 1.094219 |
| C6 | H31 | 1.092821 |
| C7 | C9 | 1.524378 |
| C7 | H33 | 1.094459 |
| C7 | H34 | 1.094244 |
| C8 | C10 | 1.524973 |
| C8 | H35 | 1.095426 |
| C8 | H36 | 1.094596 |
| C9 | H37 | 1.091744 |
| C9 | H38 | 1.095399 |
| C9 | C11 | 1.524067 |
| C10 | H40 | 1.093938 |
| C10 | H39 | 1.095526 |
| C10 | C12 | 1.525196 |
| C11 | C13 | 1.536622 |
| C11 | H42 | 1.093021 |
| C11 | H41 | 1.091611 |
| C12 | H43 | 1.095691 |
| C12 | H44 | 1.094635 |
| C12 | C14 | 1.523311 |
| C13 | H46 | 1.089720 |
| C13 | H45 | 1.091915 |
| C13 | C15 | 1.499179 |
| C14 | H47 | 1.094397 |
| C14 | H48 | 1.096051 |
| C14 | C16 | 1.523565 |
| C15 | C17 | 1.340100 |
| C15 | C18 | 1.488199 |
| C16 | H50 | 1.094489 |
| C16 | H49 | 1.094573 |
| C16 | C21 | 1.521833 |
| C17 | C22 | 1.488641 |
| C18 | C19 | 1.486037 |
| C19 | C20 | 1.393496 |
| C19 | C23 | 1.389413 |
| C20 | C22 | 1.476541 |
| C20 | C24 | 1.389096 |
| C21 | H52 | 1.090387 |
| C21 | H51 | 1.091178 |
| C21 | H53 | 1.091138 |
| C23 | C25 | 1.385126 |
| C23 | H54 | 1.081422 |
| C24 | H55 | 1.081489 |
| C24 | C26 | 1.384181 |
| C25 | C26 | 1.389223 |
| C25 | H56 | 1.081832 |
| C26 | H57 | 1.081693 |
| C27 | C28 | 1.495202 |
| C28 | H58 | 1.090599 |
| C28 | H59 | 1.088746 |
| C28 | H60 | 1.085465 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87248316 | Eh |
| Nuclear Repulsion | 2799.81618427 | Eh |
| Electronic Energy | -4034.68866743 | Eh |
| One Electron Energy | -7245.53380771 | Eh |
| Two Electron Energy | 3210.84514029 | Eh |
| Potential Energy | -2464.21578990 | Eh |
| Kinetic Energy | 1229.34330674 | Eh |
| Virial Ratio | 2.00449767 | |
| Dispersion correction | -0.035299253 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.08971 | 25.31352 | 0.22382 |
| y | -28.28163 | 28.57167 | 0.29004 |
| z | 11.87167 | -11.88161 | -0.00994 |
| μ [Debye] | 0.93154 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87248316 | Eh |
| Final Single Point Energy | -1234.90778242 | |
| Nuclear Repulsion | 2799.81618427 | Eh |
| Dispersion correction | -0.035299253 | Eh |
Report data
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