GENERAL INFO
| Title: | Acequinocyl_CONF347_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/345331 |
| 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 | 1.359334 |
| O1 | C27 | 1.364948 |
| O2 | C18 | 1.210303 |
| O3 | C22 | 1.207960 |
| O4 | C27 | 1.190743 |
| C5 | H29 | 1.093864 |
| C5 | C6 | 1.526147 |
| C5 | C7 | 1.528203 |
| C5 | H30 | 1.096043 |
| C6 | H31 | 1.095397 |
| C6 | H32 | 1.094591 |
| C6 | C8 | 1.523039 |
| C7 | H34 | 1.094041 |
| C7 | H33 | 1.092943 |
| C7 | C9 | 1.526617 |
| C8 | H35 | 1.094615 |
| C8 | H36 | 1.094694 |
| C8 | C10 | 1.527228 |
| C9 | H38 | 1.093972 |
| C9 | C11 | 1.524892 |
| C9 | H37 | 1.094004 |
| C10 | H39 | 1.094749 |
| C10 | C12 | 1.527423 |
| C10 | H40 | 1.094612 |
| C11 | H42 | 1.090742 |
| C11 | H41 | 1.093762 |
| C11 | C13 | 1.539177 |
| C12 | H44 | 1.094073 |
| C12 | H43 | 1.094642 |
| C12 | C14 | 1.523083 |
| C13 | H45 | 1.088578 |
| C13 | H46 | 1.092992 |
| C13 | C15 | 1.501224 |
| C14 | H47 | 1.096061 |
| C14 | H48 | 1.095128 |
| C14 | C16 | 1.523943 |
| C15 | C17 | 1.339098 |
| C15 | C18 | 1.488906 |
| C16 | C21 | 1.521405 |
| C16 | H50 | 1.094257 |
| C16 | H49 | 1.094463 |
| C17 | C22 | 1.485584 |
| C18 | C19 | 1.486205 |
| C19 | C23 | 1.389554 |
| C19 | C20 | 1.393412 |
| C20 | C24 | 1.389346 |
| C20 | C22 | 1.476541 |
| C21 | H52 | 1.091284 |
| C21 | H53 | 1.091038 |
| C21 | H51 | 1.090084 |
| C23 | C25 | 1.384690 |
| C23 | H54 | 1.081249 |
| C24 | C26 | 1.383965 |
| C24 | H55 | 1.081414 |
| C25 | C26 | 1.388939 |
| C25 | H56 | 1.081789 |
| C26 | H57 | 1.081663 |
| C27 | C28 | 1.495335 |
| C28 | H60 | 1.089361 |
| C28 | H59 | 1.085655 |
| C28 | H58 | 1.090735 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1234.87038601 | Eh |
| Nuclear Repulsion | 2815.45558557 | Eh |
| Electronic Energy | -4050.32597158 | Eh |
| One Electron Energy | -7276.52810567 | Eh |
| Two Electron Energy | 3226.20213409 | Eh |
| Potential Energy | -2464.21183362 | Eh |
| Kinetic Energy | 1229.34144762 | Eh |
| Virial Ratio | 2.00449748 | |
| Dispersion correction | -0.036379091 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.98917 | 6.82167 | -0.16750 |
| y | 37.37571 | -36.88508 | 0.49064 |
| z | -6.19381 | 5.97490 | -0.21891 |
| μ [Debye] | 1.43043 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1234.87038601 | Eh |
| Final Single Point Energy | -1234.9067651 | |
| Nuclear Repulsion | 2815.45558557 | Eh |
| Dispersion correction | -0.036379091 | Eh |
Report data
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