GENERAL INFO
| Title: | 4a+_gas_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330948 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C28H33O9 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H39 | 1.096912 |
| C1 | O2 | 1.428670 |
| C1 | H38 | 1.090504 |
| C1 | H40 | 1.097076 |
| O2 | C3 | 1.348699 |
| C3 | C4 | 1.390552 |
| C3 | C12 | 1.425289 |
| C4 | H41 | 1.079332 |
| C4 | C5 | 1.396657 |
| C5 | O6 | 1.345921 |
| C5 | C8 | 1.399150 |
| O6 | C7 | 1.432751 |
| C7 | H43 | 1.089976 |
| C7 | H42 | 1.096518 |
| C7 | H44 | 1.096396 |
| C8 | C9 | 1.381540 |
| C8 | H45 | 1.081506 |
| C9 | O10 | 1.348470 |
| C9 | C12 | 1.430652 |
| O10 | C11 | 1.429811 |
| C11 | H48 | 1.096683 |
| C11 | H47 | 1.090447 |
| C11 | H46 | 1.096669 |
| C12 | C13 | 1.438500 |
| C13 | C26 | 1.437291 |
| C13 | C14 | 1.439640 |
| C14 | C23 | 1.429696 |
| C14 | C15 | 1.424322 |
| C15 | O16 | 1.349157 |
| C15 | C18 | 1.390853 |
| O16 | C17 | 1.428521 |
| C17 | H50 | 1.090534 |
| C17 | H51 | 1.097035 |
| C17 | H49 | 1.096990 |
| C18 | H52 | 1.079361 |
| C18 | C19 | 1.396573 |
| C19 | C22 | 1.399071 |
| C19 | O20 | 1.346380 |
| O20 | C21 | 1.432655 |
| C21 | H55 | 1.096498 |
| C21 | H54 | 1.096397 |
| C21 | H53 | 1.089960 |
| C22 | C23 | 1.381890 |
| C22 | H56 | 1.081509 |
| C23 | O24 | 1.349107 |
| O24 | C25 | 1.429732 |
| C25 | H57 | 1.096810 |
| C25 | H59 | 1.090469 |
| C25 | H58 | 1.096667 |
| C26 | C35 | 1.426560 |
| C26 | C27 | 1.431994 |
| C27 | C30 | 1.381362 |
| C27 | O28 | 1.348148 |
| O28 | C29 | 1.429954 |
| C29 | H60 | 1.096649 |
| C29 | H61 | 1.090455 |
| C29 | H62 | 1.096669 |
| C30 | H63 | 1.081432 |
| C30 | C31 | 1.399076 |
| C31 | O32 | 1.345374 |
| C31 | C34 | 1.396544 |
| O32 | C33 | 1.432956 |
| C33 | H65 | 1.089946 |
| C33 | H64 | 1.096358 |
| C33 | H66 | 1.096498 |
| C34 | C35 | 1.390291 |
| C34 | H67 | 1.079342 |
| C35 | O36 | 1.348136 |
| O36 | C37 | 1.428820 |
| C37 | H69 | 1.096949 |
| C37 | H68 | 1.090474 |
| C37 | H70 | 1.096903 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1763.23301152 | Eh |
| Nuclear Repulsion | 4534.55829853 | Eh |
| Electronic Energy | -6297.79131005 | Eh |
| One Electron Energy | -11406.38060367 | Eh |
| Two Electron Energy | 5108.58929362 | Eh |
| Potential Energy | -3518.76869525 | Eh |
| Kinetic Energy | 1755.53568372 | Eh |
| Virial Ratio | 2.00438460 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.53562 | -0.45826 | 0.07736 |
| y | -4.60506 | 3.88562 | -0.71944 |
| z | 0.80443 | -0.70945 | 0.09498 |
| μ [Debye] | 1.85499 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1763.23301152 | Eh |
| Final Single Point Energy | -1763.22408926 | |
| Nuclear Repulsion | 4534.55829853 | Eh |
Report data
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