|
N,N-Diethylchloroacetamide |
|
|
|
ID: API-45530 CAS:2315-36-8 Supplier:APIchem SMILES:ClCC(=O)N(CC)CC ChemMol.com FORMULA: C6H12ClNO
MASS: 149.6186
EXACT MASS: 149.0607417
INTERATOMIC DISTANCES
Cl 1 O 2 N 3 C 4 C 5 C 6
------------------------------------------------------------------
Cl 1 0.0000
O 2 2.0000 0.0000
N 3 2.6458 1.7321 0.0000
C 4 3.4641 2.0000 1.0000 0.0000
C 5 3.0000 2.6458 1.0000 1.7320 0.0000
C 6 1.7320 1.0000 1.0001 1.7321 1.7321 0.0000
C 7 4.3589 3.0000 1.7320 1.0000 2.0000 2.6458
C 8 4.0000 3.4641 1.7320 2.0000 1.0000 2.6458
C 9 1.0000 1.7320 1.7321 2.6458 2.0000 1.0000
H 10 3.1671 3.1512 1.5967 2.3451 0.6200 2.1829
H 11 2.4267 2.4059 1.0812 2.0295 0.6200 1.4155
H 12 3.1021 1.4332 1.0812 0.6200 2.0295 1.4155
H 13 3.8917 2.1944 1.5967 0.6199 2.3450 2.1829
H 14 4.6402 3.0634 2.1114 1.1766 2.5557 2.9083
H 15 4.9339 3.6200 2.2900 1.6199 2.3715 3.2380
H 16 4.1517 3.0634 1.5200 1.1766 1.4955 2.5121
H 17 4.0478 3.1995 1.5200 1.4956 1.1766 2.5121
H 18 4.6200 4.0130 2.2900 2.3716 1.6199 3.2380
H 19 4.0477 3.8121 2.1114 2.5558 1.1766 2.9083
H 20 1.5967 2.0295 1.4156 2.4060 1.4333 1.0812
H 21 1.0812 2.3450 2.1829 3.1512 2.1944 1.5967
C 7 C 8 C 9 H 10 H 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7320 0.0000
C 9 3.4641 3.0000 0.0000
H 10 2.5068 1.0813 2.1943 0.0000
H 11 2.5068 1.5968 1.4332 0.7971 0.0000
H 12 1.5968 2.5068 2.4059 2.6462 2.1560 0.0000
H 13 1.0812 2.5068 3.1512 2.9532 2.6462 0.7971
H 14 0.6200 2.3520 3.8121 3.0941 3.0131 1.6344
H 15 0.6200 1.8396 4.0130 2.7883 2.9378 2.2128
H 16 0.6200 1.1121 3.1995 1.9400 2.0634 1.7880
H 17 1.1121 0.6200 3.0634 1.5201 1.7880 2.0635
H 18 1.8397 0.6200 3.6200 1.6309 2.2128 2.9378
H 19 2.3520 0.6200 3.0634 0.8924 1.6343 3.0131
H 20 3.1022 2.4267 0.6199 1.5763 0.8348 2.3120
H 21 3.8917 3.1671 0.6199 2.2153 1.5763 2.9752
H 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
H 13 0.0000
H 14 0.8924 0.0000
H 15 1.6309 0.8768 0.0000
H 16 1.5200 1.2399 0.8768 0.0000
H 17 1.9400 1.7320 1.2732 0.4921 0.0000
H 18 2.7883 2.4324 1.7320 1.2732 0.8768 0.0000
H 19 3.0940 2.9720 2.4323 1.7320 1.2399 0.8768
H 20 2.9752 3.5240 3.6063 2.7563 2.5566 3.0448
H 21 3.6917 4.2935 4.4026 3.5531 3.3424 3.7773
H 19 H 20 H 21
---------------------------------
H 19 0.0000
H 20 2.4516 0.0000
H 21 3.1077 0.7970 0.0000
ATOMIC CHARGES
Cl 1 -0.1155764507
O 2 -0.2743110316
N 3 -0.3010344268
C 4 0.0118529796
C 5 0.0118529796
C 6 0.2302097347
C 7 -0.0492909191
C 8 -0.0492909191
C 9 0.0990567848
H 10 0.0461691580
H 11 0.0461691580
H 12 0.0461691580
H 13 0.0461691580
H 14 0.0244784218
H 15 0.0244784218
H 16 0.0244784218
H 17 0.0244784218
H 18 0.0244784218
H 19 0.0244784218
H 20 0.0524920529
H 21 0.0524920529
BOND ANGLES
5 3 4 C3 Nam C3 120.001
3 4 7 Nam C3 C3 119.999
3 4 12 Nam C3 HC 79.993
3 4 13 Nam C3 HC 160.002
6 3 4 C2 Nam C3 120.001
3 4 7 Nam C3 C3 119.999
3 4 12 Nam C3 HC 79.993
3 4 13 Nam C3 HC 160.002
4 3 5 C3 Nam C3 120.001
3 5 8 Nam C3 C3 120.001
3 5 10 Nam C3 HC 159.996
3 5 11 Nam C3 HC 79.997
6 3 5 C2 Nam C3 119.998
3 5 8 Nam C3 C3 120.001
3 5 10 Nam C3 HC 159.996
3 5 11 Nam C3 HC 79.997
4 3 6 C3 Nam C2 120.001
3 6 9 Nam C2 C3 120.001
5 3 6 C3 Nam C2 119.998
3 6 9 Nam C2 C3 120.001
12 4 7 HC C3 C3 160.009
4 7 14 C3 C3 HC 90.001
4 7 15 C3 C3 HC 179.974
4 7 16 C3 C3 HC 89.999
13 4 7 HC C3 C3 80.000
4 7 14 C3 C3 HC 90.001
4 7 15 C3 C3 HC 179.974
4 7 16 C3 C3 HC 89.999
7 4 12 C3 C3 HC 160.009
13 4 12 HC C3 HC 80.009
7 4 13 C3 C3 HC 80.000
12 4 13 HC C3 HC 80.009
10 5 8 HC C3 C3 80.004
5 8 17 C3 C3 HC 90.001
5 8 18 C3 C3 HC 179.974
5 8 19 C3 C3 HC 89.999
11 5 8 HC C3 C3 160.002
5 8 17 C3 C3 HC 90.001
5 8 18 C3 C3 HC 179.974
5 8 19 C3 C3 HC 89.999
8 5 10 C3 C3 HC 80.004
11 5 10 HC C3 HC 79.999
8 5 11 C3 C3 HC 160.002
10 5 11 HC C3 HC 79.999
15 7 14 HC C3 HC 90.000
16 7 14 HC C3 HC 179.974
14 7 15 HC C3 HC 90.000
16 7 15 HC C3 HC 90.000
14 7 16 HC C3 HC 179.974
15 7 16 HC C3 HC 90.000
18 8 17 HC C3 HC 90.000
19 8 17 HC C3 HC 179.974
17 8 18 HC C3 HC 90.000
19 8 18 HC C3 HC 90.000
17 8 19 HC C3 HC 179.974
18 8 19 HC C3 HC 90.000
21 9 20 HC C3 HC 80.002
20 9 21 HC C3 HC 80.002
TORSION ANGLES
5 3 4 7 0.026
5 3 4 12 179.974
5 3 4 13 179.974
6 3 4 7 179.974
6 3 4 12 0.026
6 3 4 13 0.026
4 3 5 8 0.026
4 3 5 10 179.974
4 3 5 11 179.974
6 3 5 8 179.974
6 3 5 10 0.026
6 3 5 11 0.026
4 3 6 2 0.026
4 3 6 9 179.974
5 3 6 2 179.974
5 3 6 9 0.026
3 4 7 14 179.974
3 4 7 15 0.026
3 4 7 16 0.026
12 4 7 14 0.026
12 4 7 15 179.974
12 4 7 16 179.974
13 4 7 14 0.026
13 4 7 15 179.974
13 4 7 16 179.974
3 5 8 17 0.026
3 5 8 18 179.974
3 5 8 19 179.974
10 5 8 17 179.974
10 5 8 18 0.026
10 5 8 19 0.026
11 5 8 17 179.974
11 5 8 18 0.026
11 5 8 19 0.026
2 6 9 1 0.026
2 6 9 20 179.974
2 6 9 21 179.974
3 6 9 1 179.974
3 6 9 20 0.026
3 6 9 21 0.026
|