Solith

ETAMBUTOL descriptores globales de reactividad. HF/6-31G** |
ÁTOMO | HOMO | LUMO | µ Potencial Químico | η Dureza (ev) | χ Electronegatividad (ev) | A | I |
C1 | -20.55574 | 0.225030 |-10,1653550 | 10,3903850 | 10,1653550 | -0,22503 | 20,555740 |
C2 | -11.26615 | 0.255700 | -5,5052250 | 5,7609250 | 5,5052250 | -0,25570 | 11,266150 |
C3 | -11.24005 | 0.286410 | -5,4768200 | 5,7632300 |5,4768200 | -0,28641 | 11,240050 |
C4 | -11.21811 | 0.299140 | -5,4594850 | 5,7586250 | 5,4594850 | -0,29914 | 11,218110 |
C5 | -11.21017 | 0.318750 | -5,4457100 | 5,7644600 | 5,4457100 | -0,31875| 11,210170 |
C6 | -1.356620 | 0.333380 | -0,5116200 | 0,8450000 | 0,5116200 | -0,33338 | 1,356620 |
C7 | -0.957000 | 0.382000 | -0,2875000 | 0,6695000 | 0,2875000 | -0,38200 | 0,957000 |
C8 |-0.850000 | 0.406400 | -0,2218000 | 0,6282000 | 0,2218000 | -0,40640 | 0,850000 |
C9 | -0.623740 | 0.485400 | -0,0691700 | 0,5545700 | 0,0691700 | -0,48540 | 0,623740 |
C10 | -0.698411 | 0.437690 |-0,1303605 | 0,5680505 | 0,1303605 | -0,43769 | 0,698411 |
N1 | -1.186870 | 0.342090 | -0,4223900 | 0,7644800 | 0,4223900 | -0,34209 | 1,186870 |
N2 | -1.043200 | 0.365890 | -0,3386550 |0,7045450 | 0,3386550 | -0,36589 | 1,043200 |
O1 | -0.590920 | 0.564311 | -0,0133045 | 0,5776155 | 0,0133045 | -0,56431 | 0,590920 |
O2 | -0.652970 | 0.462550 | -0,0952100 | 0,5577600 | 0,0952100 |-0,46255 | 0,652970 |
ETAMBUTOL Valores Geométricas |
Enlace | Hf/6-31G** | MP2/6-31G** | B3LYP/6-31G** | Experimental Å |
R(C1-C2) | 1.530 | 1.532 | 1.532 | |
R(C2-C3) | 1.537 | 1.542 | 1.542 ||
R(C3-N4) | 1.454 | 1.468 | 1.468 | |
R(N4-C5) | 1.452 | 1.465 | 1.465 | |
R(C5-C6) | 1.523 | 1.529 | 1.529 | |
R(C6-N7) | 1.454 | 1.464 | 1.464 | |
R(N7-C8) | 1.457 | 1.465 | 1.464 ||
R(C8-C9) | 1.537 | 1.543 | 1.543 | |
R(C9-C10) | 1.530 | 1.533 | 1.533 | |
R(C3-C11) | 1.529 | 1.532 | 1.532 | |
R(C11-O12) | 1.403 | 1.427 | 1.427 | |
R(C8-C13) | 1.528 | 1.536 |...