GENERAL INFO
| Title: | Acequinocyl_CONF168_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345385 |
| 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 | 1.365734 |
| O1 | C17 | 1.358084 |
| O2 | C18 | 1.210508 |
| O3 | C22 | 1.207859 |
| O4 | C27 | 1.190873 |
| C5 | H30 | 1.094621 |
| C5 | C6 | 1.527898 |
| C5 | C7 | 1.529225 |
| C5 | H29 | 1.094711 |
| C6 | H32 | 1.094726 |
| C6 | C8 | 1.524129 |
| C6 | H31 | 1.094388 |
| C7 | H34 | 1.092320 |
| C7 | H33 | 1.095059 |
| C7 | C9 | 1.525759 |
| C8 | H36 | 1.093209 |
| C8 | H35 | 1.095739 |
| C8 | C10 | 1.523182 |
| C9 | H37 | 1.094428 |
| C9 | H38 | 1.094382 |
| C9 | C11 | 1.525709 |
| C10 | H39 | 1.095845 |
| C10 | H40 | 1.095552 |
| C10 | C12 | 1.523154 |
| C11 | H41 | 1.090919 |
| C11 | H42 | 1.094136 |
| C11 | C13 | 1.536199 |
| C12 | H44 | 1.095228 |
| C12 | H43 | 1.096057 |
| C12 | C14 | 1.522657 |
| C13 | C15 | 1.499701 |
| C13 | H45 | 1.091755 |
| C13 | H46 | 1.089197 |
| C14 | C16 | 1.523429 |
| C14 | H47 | 1.096213 |
| C14 | H48 | 1.095298 |
| C15 | C18 | 1.487093 |
| C15 | C17 | 1.339600 |
| C16 | H50 | 1.093942 |
| C16 | H49 | 1.094475 |
| C16 | C21 | 1.521776 |
| C17 | C22 | 1.486342 |
| C18 | C19 | 1.485718 |
| C19 | C20 | 1.393344 |
| C19 | C23 | 1.389473 |
| C20 | C24 | 1.388951 |
| C20 | C22 | 1.476754 |
| C21 | H53 | 1.091115 |
| C21 | H51 | 1.090088 |
| C21 | H52 | 1.091675 |
| C23 | H54 | 1.081436 |
| C23 | C25 | 1.384828 |
| C24 | H55 | 1.081376 |
| C24 | C26 | 1.384338 |
| C25 | C26 | 1.388953 |
| C25 | H56 | 1.082069 |
| C26 | H57 | 1.081617 |
| C27 | C28 | 1.494779 |
| C28 | H60 | 1.090818 |
| C28 | H59 | 1.089196 |
| C28 | H58 | 1.085674 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87317853 | Eh |
| Nuclear Repulsion | 2702.31701869 | Eh |
| Electronic Energy | -3937.19019723 | Eh |
| One Electron Energy | -7050.24843599 | Eh |
| Two Electron Energy | 3113.05823876 | Eh |
| Potential Energy | -2464.21370215 | Eh |
| Kinetic Energy | 1229.34052361 | Eh |
| Virial Ratio | 2.00450051 | |
| Dispersion correction | -0.032860919 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.57125 | 21.61793 | 0.04667 |
| y | 9.97206 | -9.75880 | 0.21326 |
| z | 39.17428 | -39.46754 | -0.29326 |
| μ [Debye] | 0.92926 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87317853 | Eh |
| Final Single Point Energy | -1234.90603945 | |
| Nuclear Repulsion | 2702.31701869 | Eh |
| Dispersion correction | -0.032860919 | Eh |
Report data
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