GENERAL INFO
| Title: | constrD19b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/484842 |
| Program: | Orca 6.1.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | C17H21LiN4O6 |
| Calculation type: | Geometry optimization Restricted |
| Method: | DFT ( wb97x-d3bj ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | O2 | 1.383016 |
| N1 | C3 | 1.427458 |
| N1 | C4 | 1.443351 |
| C3 | H5 | 1.100589 |
| C3 | C14 | 1.640080 |
| C3 | C6 | 1.527509 |
| C4 | H7 | 1.102040 |
| C4 | H9 | 1.103041 |
| C4 | H8 | 1.111523 |
| C6 | H12 | 1.099756 |
| C6 | H10 | 1.100712 |
| C6 | H11 | 1.100779 |
| C13 | C14 | 1.316104 |
| C13 | O15 | 1.177573 |
| C14 | C35 | 1.486130 |
| Li16 | O2 | 1.789877 |
| Li16 | O17 | 1.926759 |
| Li16 | O18 | 1.939030 |
| O17 | C19 | 1.413890 |
| O17 | C23 | 1.416799 |
| O18 | C27 | 1.417710 |
| O18 | C31 | 1.418194 |
| C19 | H22 | 1.098266 |
| C19 | H21 | 1.105080 |
| C19 | H20 | 1.105160 |
| C23 | H26 | 1.105037 |
| C23 | H25 | 1.098272 |
| C23 | H24 | 1.104726 |
| C27 | H28 | 1.104523 |
| C27 | H29 | 1.099172 |
| C27 | H30 | 1.104601 |
| C31 | H33 | 1.099031 |
| C31 | H34 | 1.104638 |
| C31 | H32 | 1.103900 |
| C35 | C36 | 1.404960 |
| C35 | C37 | 1.409909 |
| C36 | H39 | 1.091285 |
| C36 | C38 | 1.401297 |
| C37 | C40 | 1.402391 |
| C37 | H41 | 1.092364 |
| C38 | C46 | 1.446770 |
| C38 | C42 | 1.400454 |
| C40 | C48 | 1.448061 |
| C40 | C42 | 1.403418 |
| C42 | N43 | 1.472060 |
| N43 | O45 | 1.213691 |
| N43 | O44 | 1.213701 |
| C46 | N47 | 1.156135 |
| C48 | N49 | 1.156459 |
Restrictions in the Geometry Optimization
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