GENERAL INFO
| Title: | /Conformers_of_2_and_3/Orca 3_Closed_1_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321353 |
| 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 | C2 | 1.335915 |
| O1 | H14 | 0.965344 |
| C2 | C9 | 1.493472 |
| C2 | O3 | 1.200630 |
| C4 | H38 | 1.092268 |
| C4 | C19 | 1.488990 |
| C4 | C28 | 1.550496 |
| C4 | C5 | 1.514169 |
| C5 | C10 | 1.389003 |
| C5 | C6 | 1.389521 |
| C6 | C7 | 1.383175 |
| C6 | H11 | 1.082270 |
| C7 | C8 | 1.390601 |
| C7 | H12 | 1.081306 |
| C8 | C15 | 1.482191 |
| C8 | C9 | 1.396491 |
| C9 | C10 | 1.385088 |
| C10 | H13 | 1.083505 |
| C15 | O17 | 1.342989 |
| C15 | O16 | 1.202019 |
| O17 | H18 | 0.964696 |
| C19 | C21 | 1.348678 |
| C19 | C20 | 1.460765 |
| C20 | O25 | 1.190116 |
| C20 | O23 | 1.396060 |
| C21 | C22 | 1.485685 |
| C21 | C26 | 1.419261 |
| C22 | O24 | 1.188838 |
| C22 | O23 | 1.373350 |
| C26 | C27 | 1.361978 |
| C26 | H33 | 1.082110 |
| C27 | C30 | 1.427626 |
| C27 | C28 | 1.514869 |
| C28 | H37 | 1.106304 |
| C28 | C29 | 1.488628 |
| C29 | H36 | 1.083887 |
| C29 | C32 | 1.333426 |
| C30 | C31 | 1.353736 |
| C30 | H34 | 1.084788 |
| C31 | C32 | 1.452056 |
| C31 | C35 | 1.489205 |
| C32 | H39 | 1.083985 |
| C35 | H41 | 1.093814 |
| C35 | H40 | 1.088967 |
| C35 | H42 | 1.094004 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1334.06043126 | Eh |
| Nuclear Repulsion | 2548.63633633 | Eh |
| Electronic Energy | -3882.69676759 | Eh |
| One Electron Energy | -6886.13202403 | Eh |
| Two Electron Energy | 3003.43525644 | Eh |
| Potential Energy | -2664.48211177 | Eh |
| Kinetic Energy | 1330.42168051 | Eh |
| Virial Ratio | 2.00273504 | |
| Dispersion correction | -0.056300351 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.31051 | 12.58928 | -1.72123 |
| y | -2.03347 | 1.27918 | -0.75429 |
| z | 17.15358 | -15.67075 | 1.48283 |
| μ [Debye] | 6.08460 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1334.06043126 | Eh |
| Final Single Point Energy | -1334.33823209 | |
| Nuclear Repulsion | 2548.63633633 | Eh |
| Dispersion correction | -0.056300351 | Eh |
Report data
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