GENERAL INFO
| Title: | /Conformers_of_2_and_3/Orca 3_Closed_2_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321352 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Dietrich, Fabian |
| Formula: | C21H14O7 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H35 | 0.965276 |
| O1 | C2 | 1.343006 |
| C2 | C21 | 1.489764 |
| C2 | O3 | 1.198250 |
| C4 | C5 | 1.448547 |
| C4 | C25 | 1.496448 |
| C4 | C9 | 1.355799 |
| C5 | C6 | 1.336131 |
| C5 | H26 | 1.083977 |
| C6 | H27 | 1.083492 |
| C6 | C7 | 1.489877 |
| C7 | H28 | 1.107384 |
| C7 | C8 | 1.515542 |
| C7 | C18 | 1.546139 |
| C8 | C9 | 1.425860 |
| C8 | C10 | 1.361256 |
| C9 | H29 | 1.085278 |
| C10 | C11 | 1.417171 |
| C10 | H30 | 1.082119 |
| C11 | C14 | 1.348487 |
| C11 | C12 | 1.485299 |
| C12 | O13 | 1.371912 |
| C12 | O16 | 1.188880 |
| O13 | C15 | 1.396444 |
| C14 | C15 | 1.462624 |
| C14 | C18 | 1.489233 |
| C15 | O17 | 1.189847 |
| C18 | C19 | 1.507964 |
| C18 | H31 | 1.100786 |
| C19 | C24 | 1.385818 |
| C19 | C20 | 1.390949 |
| C20 | H32 | 1.083194 |
| C20 | C21 | 1.384249 |
| C21 | C22 | 1.397379 |
| C22 | C36 | 1.486935 |
| C22 | C23 | 1.386404 |
| C23 | C24 | 1.386316 |
| C23 | H33 | 1.081769 |
| C24 | H34 | 1.083869 |
| C25 | H42 | 1.091994 |
| C25 | H41 | 1.092477 |
| C25 | H40 | 1.089267 |
| C36 | O38 | 1.199822 |
| C36 | O37 | 1.341786 |
| O37 | H39 | 0.965112 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1334.05176437 | Eh |
| Nuclear Repulsion | 2531.76876191 | Eh |
| Electronic Energy | -3865.82052628 | Eh |
| One Electron Energy | -6852.64198226 | Eh |
| Two Electron Energy | 2986.82145597 | Eh |
| Potential Energy | -2664.41590049 | Eh |
| Kinetic Energy | 1330.36413612 | Eh |
| Virial Ratio | 2.00277189 | |
| Dispersion correction | -0.055262556 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.65025 | 17.85161 | -2.79865 |
| y | 5.86337 | -5.61091 | 0.25246 |
| z | 17.16221 | -15.19393 | 1.96828 |
| μ [Debye] | 8.72036 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1334.05176437 | Eh |
| Nuclear Repulsion | 2531.76876191 | Eh |
| Dispersion correction | -0.055262556 | Eh |
Report data
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