GENERAL INFO
| Title: | /Conformers_of_2_and_3/Orca 2_Open_1_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321357 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Dietrich, Fabian |
| Formula: | C20H12O7 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H14 | 0.964632 |
| O1 | C2 | 1.343233 |
| C2 | C9 | 1.482546 |
| C2 | O3 | 1.201670 |
| C4 | C5 | 1.448078 |
| C4 | C20 | 1.352238 |
| C4 | H19 | 1.085031 |
| C5 | C6 | 1.400533 |
| C5 | C10 | 1.400702 |
| C6 | C7 | 1.381628 |
| C6 | H11 | 1.079013 |
| C7 | C8 | 1.388213 |
| C7 | H12 | 1.082543 |
| C8 | C9 | 1.397263 |
| C8 | C15 | 1.495107 |
| C9 | C10 | 1.385341 |
| C10 | H13 | 1.082323 |
| C15 | O16 | 1.198346 |
| C15 | O17 | 1.336497 |
| O17 | H18 | 0.965661 |
| C20 | C22 | 1.457316 |
| C20 | C21 | 1.483328 |
| C21 | O26 | 1.192241 |
| C21 | O24 | 1.375162 |
| C22 | C27 | 1.345885 |
| C22 | C23 | 1.480446 |
| C23 | O25 | 1.189159 |
| C23 | O24 | 1.377245 |
| C27 | H34 | 1.087705 |
| C27 | C28 | 1.453963 |
| C28 | C31 | 1.397543 |
| C28 | C29 | 1.398363 |
| C29 | C30 | 1.382397 |
| C29 | H39 | 1.082587 |
| C30 | H38 | 1.082966 |
| C30 | C33 | 1.389341 |
| C31 | H35 | 1.083847 |
| C31 | C32 | 1.384156 |
| C32 | H36 | 1.082801 |
| C32 | C33 | 1.386946 |
| C33 | H37 | 1.082859 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1294.95197539 | Eh |
| Nuclear Repulsion | 2234.83260034 | Eh |
| Electronic Energy | -3529.78457573 | Eh |
| One Electron Energy | -6207.76479912 | Eh |
| Two Electron Energy | 2677.98022338 | Eh |
| Potential Energy | -2583.53385391 | Eh |
| Kinetic Energy | 1288.58187851 | Eh |
| Virial Ratio | 2.00494349 | |
| Dispersion correction | -0.048709102 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.75621 | 0.07196 | -0.68425 |
| y | -1.10803 | 0.10609 | -1.00194 |
| z | 16.13925 | -13.81426 | 2.32498 |
| μ [Debye] | 6.66592 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1294.95197539 | Eh |
| Final Single Point Energy | -1295.05911341 | |
| Nuclear Repulsion | 2234.83260034 | Eh |
| Dispersion correction | -0.048709102 | Eh |
Report data
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