Distancia

Experimenta
Atom 1 Atom 2 MM UFF SE AM1 HF/3-21G B3LYP/STO-3B3LYP/3-21G l X-ray
C1 C2 1.419 1.428 1.425 1.45513 1.434 1.395
C1 C10 1.404 1.379 1.358 1.39582 1.382 1.395
C1 C11 1.483 1.476 1.484 1.52043 1.483 1.474
C2 C3 1.411 1.421 1.416 1.43748 1.418 1.41
C2 C7 1.419 1.419 1.408 1.44653 1.435 1.395
C3 C4 1.401 1.383 1.363 1.40147 1.387 1.395
C4 C5 1.406 1.426 1.422 1.44779 1.430 1.395
C4 C15 1.476 1.407 1.433 1.45536 1.427 1.429
C5 C6 1.395 1.370 1.353 1.38264 1.371 1.395
C6 C7 1.402 1.422 1.419 1.44254 1.424 1.395
C7 C8 1.402 1.421 1.416 1.439 1.420 1.395
C8 C9 1.394 1.373 1.356 1.38685 1.376 1.395
C9 C10 1.394 1.412 1.411 1.43024 1.413 1.395
C11 N 1.299 1.306 1.261 1.34699 1.296 1.278
C11 C12 1.474 1.498 1.498 1.54051 1.501 1.514
C12 O1 1.406 1.365 1.341 1.4352 1.375 1.292
C12 O2 1.264 1.229 1.202 1.25327 1.226 1.152
C13 O1 1.427 1.430 1.453 1.48066 1.477 1.439
N O3 1.379 1.315 1.419 1.45662 1.456 1.376
C14 O3 1.420 1.449 1.450 1.48956 1.474 1.427
C15 C16 1.254 1.198 1.191 1.21117 1.212 1.163
C16 C17 1.511 1.446 1.475 1.50444 1.474 1.467
C17 C18 1.542 1.528 1.544 1.57366 1.553 1.439
C17 C19 1.542 1.528 1.544 1.57289 1.553 1.469
C17 C20 1.538 1.528 1.544 1.57303 1.552 1.531
R2 0.7918
 Chart Title Optimización degeometría RU60
Distancias
1.8
1.8
1.6
1.6
1.4 R² = 0.839402713048017
1.4 R² = 0.791830536704737
1.2
1.2
1
1
0.8 0.8
0.6 0.6
0.4 0.4
0.2 0.2

0 0
1.150 1.200 1.250 1.300 1.350 1.400 1.450 1.500 1.550 1.200
1.600 1.250 1.300 1.350 1.400 1.450

Chart Title
1.8
1.6
1.4 R² = 0.860139846829655

1.2
1
0.8
0.6
0.4
0.2
0
1.150 1.200 1.250 1.300 1.350 1.400 1.450 1.500 1.550 1.600

1methyl-1h-benzimidazole-2(3H)-thione

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2961472/
ación degeometría RU60358 MM UFF
Distancias

.791830536704737

.300 1.350 1.400 1.450 1.500 1.550 1.600

Chart Title
1.8
1.6
1.4 R² = 0.815394818002146

1.2
1
0.8
0.6
0.4
0.2
0
1.15 1.2 1.25 1.3 1.35 1.4 1.45 1.5 1.55 1.6

Chart Title
1.8
1.6
1.4 R² = 0.838056337538457

1.2
1
0.8
0.6
0.4
0.2
0
1.150 1.200 1.250 1.300 1.350 1.400 1.450 1.500 1.550
.500 1.550
 Distancias
MM SE HF DFT

B3LYP/STO- B3LYP/3- B3LYP/6-

Atomo 1 Atomo 2 UFF SE AM1 HF/3-21G 3G 21G 31G
S C1 1.638 1.590 1.731 1.625 1.714 1.717
N1 C1 1.438 1.414 1.354 1.455 1.388 1.389
N1 C2 1.428 1.409 1.396 1.425 1.398 1.403
N1 C8 1.460 1.426 1.461 1.485 1.466 1.458
N2 C1 1.429 1.409 1.355 1.443 1.383 1.383
N2 C7 1.418 1.403 1.392 1.421 1.394 1.397
C2 C3 1.397 1.392 1.377 1.408 1.390 1.394
C2 C7 1.375 1.449 1.389 1.431 1.413 1.412
C3 C4 1.406 1.396 1.386 1.412 1.399 1.402
C4 C5 1.411 1.397 1.390 1.412 1.402 1.406
C5 C6 1.405 1.396 1.386 1.412 1.399 1.402
C6 C7 1.393 1.392 1.376 1.407 1.389 1.393
R2 0.8899 0.8887 0.9981 0.878 0.9888 0.9896

B3PW91 6-31
1.8
1.8
1.6 R² = 0.9895146703
1.6 R² = 0.988089146294653
1.4
1.4
1.2
1.2
1
1
0.8
0.8
0.6
0.6
0.4
0.4
0.2
0.2
0
1.350 1.400 1.450
0
1.350 1.400 1.450 1.500 1.550 1.600 1.650 1.700 1.750
cias
DFT

Experimenta
B3LYP/6- B3PW91/ B3PW91/3- B3PW91/6- B3PW91/6- l X-ray
311G STO-3G 21G 31G 311G Diffraction
1.714 1.620 1.706 1.709 1.704 1.684
1.387 1.448 1.384 1.385 1.384 1.361
1.403 1.418 1.393 1.398 1.398 1.4
1.458 1.478 1.459 1.451 1.450 1.453
1.381 1.436 1.380 1.379 1.377 1.356
1.396 1.414 1.390 1.392 1.391 1.389
1.392 1.404 1.389 1.392 1.390 1.383
1.410 1.427 1.412 1.410 1.407 1.389
1.400 1.407 1.397 1.400 1.398 1.387
1.403 1.408 1.400 1.403 1.401 1.384
1.400 1.408 1.398 1.400 1.398 1.386
1.391 1.403 1.388 1.391 1.389 1.386
0.991 0.8882 0.9876 0.9881 0.9895

B3PW91 6-311
1.8
1.6 R² = 0.989514670350713
1.4
1.2
1
0.8
0.6
0.4
0.2
0
1.350 1.400 1.450 1.500 1.550 1.600 1.650 1.700 1.750
 B3LYP 6-311
1.8
1.6 R² = 0.991023299443613
1.4
1.2
1
0.8
0.6
0.4
0.2
0
1.350 1.400 1.450 1.500 1.550 1.600 1.650 1.700 1.750

B3PW91 STO
1.8
1.6 R² = 0.888238715062016
1.4
1.2
1
0.8
0.6
0.4
0.2
0
1.350 1.400 1.450 1.500 1.550 1.600 1.650

B3PW91 3-21
1.8
1.8
1.6 R² = 0.989
1.6 R² = 0.987608644026245
1.4
1.4
1.2
1.2
1
1
0.8
0.8
0.6
0.6
0.4
0.4
0.2
0.2
0
0 1.350 1.400 1
1.350 1.400 1.450 1.500 1.550 1.600 1.650 1.700 1.750
0.6
0.4
0.4
0.2
0.2
0
0 1.350 1.400 1
1.350 1.400 1.450 1.500 1.550 1.600 1.650 1.700 1.750
 HF mm
1.8 1.8
1.6 R² = 0.998124939012284 1.6 R² = 0.889861816163502
1.4 1.4
1.2 1.2
1 1
0.8 0.8
0.6 0.6
0.4 0.4
0.2 0.2
0 0
1.300 1.350 1.400 1.450 1.500 1.550 1.600 1.650 1.700 1.750 1.800 1.350 1.400 1.450 1.500 1
700 1.750

B3LYP STO SE
1.8
1.8
1.6 R² = 0.877996566457124 1.6 R² = 0.888729314154779
1.4
1.4
1.2
1.2
1
1
0.8
0.8
0.6
0.6
0.4
0.4
0.2
0.2
0
1.350 1.400 1.450 1.500 1.550 1.600 1.650 0
1.650 1.350 1.400 1.450 1.500

B3LYP 6-31 B3LYP 3-2

1.8 1.8
1.6 R² = 0.989615414646978 1.6 R² = 0.988751712383395
1.4 1.4
1.2 1.2
1 1
0.8 0.8
0.6 0.6
0.4 0.4
0.2 0.2
0 0
1.350 1.400 1.450 1.500 1.550 1.600 1.650 1.700 1.750 1.350 1.400 1.450 1.500 1.550
00 1.750
 0.4 0.4
0.2 0.2
0 0
1.350 1.400 1.450 1.500 1.550 1.600 1.650 1.700 1.750 1.350 1.400 1.450 1.500 1.550
00 1.750
 mm

² = 0.889861816163502

1.400 1.450 1.500 1.550 1.600 1.650 1.700

SE

R² = 0.888729314154779

1.400 1.450 1.500 1.550 1.600 1.650

B3LYP 3-21

² = 0.988751712383395

400 1.450 1.500 1.550 1.600 1.650 1.700 1.750

400 1.450 1.500 1.550 1.600 1.650 1.700 1.750
 Angulos

B3LYP/STO- B3LYP/3-
Atomo 1 Atomo 2 Atomo 3 MM UFF SE AM1 HF/3-21G 3G 21G
C1 N1 C2 102.19 109.28 110.17 111.66 110.56
C1 N1 C8 124.75 125.03 125.24 121.86 124.07
C2 N1 C8 124.22 125.69 124.59 126.48 125.38
C1 N2 C7 102.94 109.82 111.09 112.59 111.55
N2 C1 N1 112.97 106.98 106.32 102.13 105.14
N2 C1 S 122.41 125.70 125.22 129.84 126.43
N1 C1 S 123.90 127.32 128.46 128.03 128.44
C3 C2 C7 121.17 120.53 121.28 120.96 121.10
C3 C2 N1 127.84 132.40 131.95 131.93 132.00
C7 C2 N1 110.93 107.06 106.77 107.11 106.90
C2 C3 C4 118.15 117.68 117.52 117.50 117.69
C5 C4 C3 120.43 121.75 121.14 121.47 121.17
C4 C5 C6 120.37 121.74 121.14 121.40 121.20
C7 C6 C5 118.03 117.62 117.44 117.43 117.65
C6 C7 N2 127.22 132.47 132.87 132.24 132.95
C6 C7 C2 121.84 120.67 121.49 121.24 121.19
N2 C7 C2 110.84 106.86 105.65 106.52 105.86
R2 0.7854 0.9932 0.9922 0.961 0.9913

B3PW91 6-31
140
140
R² = 0.993668049243337
120 R² =
120
100
100
80
80
60
60
40
40
20
20
0
100.00 105.00 110.00 115.00 120.00 125.00 130.00 135.00 0
100.00 105.00
Angulos

Experimenta
B3LYP/6- B3LYP/6- B3PW91/ B3PW91/3- B3PW91/6- B3PW91/6- l X-ray
31G 311G STO-3G 21G 31G 311G Diffraction
110.35 110.25 111.65 110.61 110.39 110.30 109.71
124.67 124.91 121.73 123.91 124.45 124.65 124.88
124.97 124.84 126.62 125.47 125.16 125.05 125.34
111.56 111.54 112.59 111.54 111.57 111.56 110.71
105.28 105.34 102.20 105.15 105.28 105.32 106.62
126.18 126.06 129.81 126.57 126.29 126.20 126.72
128.54 128.60 127.99 128.29 128.43 128.48 126.65
121.32 121.29 120.95 121.15 121.34 121.32 121.86
131.70 131.70 131.98 131.99 131.71 131.69 131.46
106.98 107.01 107.07 106.86 106.95 106.99 106.66
117.30 117.36 117.50 117.64 117.26 117.33 116.6
121.33 121.29 121.48 121.19 121.35 121.31 121.7
121.33 121.29 121.40 121.23 121.36 121.32 121.6
117.27 117.33 117.42 117.62 117.24 117.30 116.8
132.72 132.72 132.26 133.00 132.74 132.75 132.5
121.45 121.44 121.25 121.17 121.44 121.42 121.3
105.83 105.84 106.49 105.83 105.82 105.83 106.21
0.9932 0.9929 0.961 0.9916 0.9937 0.9935

B3PW91 6-311
140
R² = 0.993489822772906
120

100

80

60

40

20

0
100.00 105.00 110.00 115.00 120.00 125.00 130.00 135.00
 B3LYP 6-311
140
R² = 0.992870028771087
120

100

80

60

40

20

0
100.00 105.00 110.00 115.00 120.00 125.00 130.00 135.00

B3PW91 STO
140
R² = 0.96095214372979
120

100

80

60

40

20

0
100.00 105.00 110.00 115.00 120.00 125.00 130.00 135.00

B3PW91 3-21
140
R² = 0.991640324432591
120

100

80

60

40

20

0
100.00 105.00 110.00 115.00 120.00 125.00 130.00 135.00
40

20

0
100.00 105.00 110.00 115.00 120.00 125.00 130.00 135.00
 B3LYP STO
140 140

R² = 0.96096148971228 120 R² = 0.78535799848301

120

100 100

80 80

60 60

40 40

20 20

0 0
100.00 105.00 110.00 115.00 120.00 125.00 130.00 135.00 100.00 105.00 110.00
130.00 135.00

B3LYP 3-21
140
140
R² = 0.993194359041325
R² = 0.991252266968833 120
120
100
100
80
80
60
60
40
40
20
20
0
0 105.00 110.00 115.00
130.00 135.00 100.00 105.00 110.00 115.00 120.00 125.00 130.00 135.00

B3LYP 6-31
140 140
R² = 0.992196795949
R² = 0.993170004979456 120
120

100 100

80
80

60 60

40
40

20
20

0
0 100.00 105.00 110.00 115
100.00 105.00 110.00 115.00 120.00 125.00 130.00 135.00
130.00 135.00
 40 40

20 20

0
0 100.00 105.00 110.00 115
100.00 105.00 110.00 115.00 120.00 125.00 130.00 135.00
130.00 135.00
 MM

R² = 0.78535799848301

0.00 105.00 110.00 115.00 120.00 125.00 130.00

SE

R² = 0.993194359041325

5.00 110.00 115.00 120.00 125.00 130.00 135.00

HF
0
R² = 0.992196795949294
0

0
00.00 105.00 110.00 115.00 120.00 125.00 130.00 135.00
0

0
00.00 105.00 110.00 115.00 120.00 125.00 130.00 135.00
 HF/3-21G (eV)
Energía HOMO -7.7836
Energía LUMO 2.8735
Potencial de Ionización 7.7836
Afinidad Electrónica -2.8735
Potencial Químico -2.455
Electronegatividad 2.455
Dureza Química 5.3285
Blancura Química 0.1876
B3LYP/6-31G (eV)
-0.19639
-0.02821
5.4413
-1.0162
-2.2125
2.2125
3.2288
0.3097
Frecuencia Vibraciones IR spectra
3845.70 cm-1 Tensión simétrica N-H
454.107 cm-1 Aleteo C-H
3215.21 Tension simetrica C-H metilo
3274.68 Tension asimetrica C-H metilo
1604.8 Balanceo dentro del plano, toda la molecula
897.71 Aleteo fuera del plano, anillos
754.71 Torsion fuera del plano, N-H
1516.07 Balanceo dentro del plano, C-H
3379.4 Tension simetrica C-H, fenil
1314.25 Tension asimetrica C-NH
a la molecula