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1-N-ETHOXYCARBONYL-3-PYRROLIDONE |
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ID: API-9418 CAS:14891-10-2 Supplier:APIchem SMILES:O(C(=O)N1CCC(=O)C1)CC ChemMol.com FORMULA: C7H11NO3
MASS: 157.1671
EXACT MASS: 157.0738932
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 C 5 C 6
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O 1 0.0000
O 2 4.3154 0.0000
O 3 1.7320 3.8542 0.0000
N 4 1.7320 2.5876 1.7320 0.0000
C 5 2.0886 2.5876 2.6767 1.0000 0.0000
C 6 3.0608 1.7820 3.3317 1.6180 0.9999 0.0000
C 7 2.6767 1.7819 2.0886 1.0000 1.6180 1.6180
C 8 3.3317 1.0000 3.0608 1.6180 1.6180 1.0000
C 9 1.0000 3.5201 1.0000 1.0000 1.7820 2.5876
C 10 1.0000 5.2267 2.0000 2.6457 3.0883 4.0553
C 11 1.7320 6.0457 2.9999 3.4641 3.7046 4.7030
H 12 2.3947 2.8881 3.2402 1.6116 0.6200 1.1202
H 13 1.5713 3.1853 2.5190 1.1202 0.6201 1.6116
H 14 3.6807 1.5351 3.8801 2.1989 1.6116 0.6200
H 15 3.1768 2.2972 3.7316 2.0013 1.1201 0.6199
H 16 2.5190 2.2972 1.5713 1.1202 2.0014 2.1989
H 17 3.2402 1.5351 2.3947 1.6116 2.1989 2.0014
H 18 1.5967 5.7029 2.1943 3.1512 3.6737 4.6240
H 19 1.0813 4.9268 1.4331 2.4060 3.0312 3.9388
H 20 1.5200 5.7394 3.0633 3.1995 3.2906 4.2887
H 21 2.2901 6.5787 3.6200 4.0130 4.1623 5.1614
H 22 2.1115 6.3977 3.0634 3.8121 4.1701 5.1589
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 0.9999 0.0000
C 9 1.7820 2.5876 0.0000
C 10 3.5129 4.2636 1.7320 0.0000
C 11 4.3965 5.0579 2.6457 1.0000 0.0000
H 12 2.1989 2.0014 2.2972 3.3785 3.8564 0.0000
H 13 2.0014 2.1989 1.5350 2.5633 3.1118 0.8297
H 14 2.0014 1.1202 3.1853 4.6753 5.3160 1.6169
H 15 2.1988 1.6116 2.8880 4.1746 4.7094 0.8704
H 16 0.6201 1.6116 1.5350 3.2322 4.1756 2.6162
H 17 0.6200 1.1202 2.2972 4.0223 4.9397 2.7508
H 18 3.9512 4.7633 2.1829 0.6200 1.0812 3.9883
H 19 3.1646 4.0031 1.4156 0.6200 1.5967 3.4208
H 20 4.1757 4.7410 2.5121 1.1766 0.6200 3.3696
H 21 4.9666 5.5837 3.2380 1.6200 0.6201 4.2450
H 22 4.6895 5.4275 2.9083 1.1766 0.6201 4.3771
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.2129 0.0000
H 15 1.6169 0.8297 0.0000
H 16 2.2380 2.6163 2.7508 0.0000
H 17 2.6162 2.2380 2.6162 0.8297 0.0000
H 18 3.1677 5.2426 4.7718 3.6002 4.4164 0.0000
H 19 2.5913 4.5514 4.1483 2.8032 3.6204 0.7970
H 20 2.6780 4.8900 4.2354 4.0388 4.7527 1.5200
H 21 3.5521 5.7648 5.1117 4.7722 5.5230 1.6309
H 22 3.6006 5.7773 5.2143 4.3965 5.1945 0.8924
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 1.7880 0.0000
H 21 2.2128 0.8768 0.0000
H 22 1.6343 1.2400 0.8769 0.0000
ATOMIC CHARGES
O 1 -0.4505273287
O 2 -0.2956798052
O 3 -0.2262458682
N 4 -0.2599026979
C 5 0.0249879691
C 6 0.0233331272
C 7 0.0761289461
C 8 0.1520692588
C 9 0.4032357303
C 10 0.0912526571
C 11 -0.0305334427
H 12 0.0469696003
H 13 0.0469696003
H 14 0.0357446084
H 15 0.0357446084
H 16 0.0543850175
H 17 0.0543850175
H 18 0.0695000360
H 19 0.0695000360
H 20 0.0262276432
H 21 0.0262276432
H 22 0.0262276432
BOND ANGLES
10 1 9 C3 O3 C2 120.001
9 1 10 C2 O3 C3 120.001
1 10 11 O3 C3 C3 120.001
1 10 18 O3 C3 HC 160.004
1 10 19 O3 C3 HC 80.006
7 4 5 C3 Nam C3 107.997
4 5 6 Nam C3 C3 108.001
4 5 12 Nam C3 HC 167.992
4 5 13 Nam C3 HC 83.996
9 4 5 C2 Nam C3 126.001
4 5 6 Nam C3 C3 108.001
4 5 12 Nam C3 HC 167.992
4 5 13 Nam C3 HC 83.996
5 4 7 C3 Nam C3 107.997
4 7 8 Nam C3 C2 108.001
4 7 16 Nam C3 HC 83.996
4 7 17 Nam C3 HC 167.992
9 4 7 C2 Nam C3 126.001
4 7 8 Nam C3 C2 108.001
4 7 16 Nam C3 HC 83.996
4 7 17 Nam C3 HC 167.992
5 4 9 C3 Nam C2 126.001
7 4 9 C3 Nam C2 126.001
12 5 6 HC C3 C3 84.007
5 6 8 C3 C3 C2 108.000
5 6 14 C3 C3 HC 167.999
5 6 15 C3 C3 HC 84.000
13 5 6 HC C3 C3 168.003
5 6 8 C3 C3 C2 108.000
5 6 14 C3 C3 HC 167.999
5 6 15 C3 C3 HC 84.000
6 5 12 C3 C3 HC 84.007
13 5 12 HC C3 HC 83.996
6 5 13 C3 C3 HC 168.003
12 5 13 HC C3 HC 83.996
14 6 8 HC C3 C2 84.001
15 6 8 HC C3 C2 167.999
8 6 14 C2 C3 HC 84.001
15 6 14 HC C3 HC 83.999
8 6 15 C2 C3 HC 167.999
14 6 15 HC C3 HC 83.999
16 7 8 HC C3 C2 168.003
17 7 8 HC C3 C2 84.007
8 7 16 C2 C3 HC 168.003
17 7 16 HC C3 HC 83.996
8 7 17 C2 C3 HC 84.007
16 7 17 HC C3 HC 83.996
18 10 11 HC C3 C3 79.995
10 11 20 C3 C3 HC 90.001
10 11 21 C3 C3 HC 179.974
10 11 22 C3 C3 HC 90.004
19 10 11 HC C3 C3 159.993
10 11 20 C3 C3 HC 90.001
10 11 21 C3 C3 HC 179.974
10 11 22 C3 C3 HC 90.004
11 10 18 C3 C3 HC 79.995
19 10 18 HC C3 HC 79.998
11 10 19 C3 C3 HC 159.993
18 10 19 HC C3 HC 79.998
21 11 20 HC C3 HC 89.995
22 11 20 HC C3 HC 179.974
20 11 21 HC C3 HC 89.995
22 11 21 HC C3 HC 90.000
20 11 22 HC C3 HC 179.974
21 11 22 HC C3 HC 90.000
TORSION ANGLES
10 1 9 3 0.026
10 1 9 4 179.974
9 1 10 11 179.974
9 1 10 18 0.026
9 1 10 19 0.026
7 4 5 6 0.026
7 4 5 12 179.974
7 4 5 13 179.974
9 4 5 6 179.974
9 4 5 12 0.026
9 4 5 13 0.026
5 4 7 8 0.026
5 4 7 16 179.974
5 4 7 17 179.974
9 4 7 8 179.974
9 4 7 16 0.026
9 4 7 17 0.026
5 4 9 1 0.026
5 4 9 3 179.974
7 4 9 1 179.974
7 4 9 3 0.026
4 5 6 8 0.026
4 5 6 14 179.974
4 5 6 15 179.974
12 5 6 8 179.974
12 5 6 14 0.026
12 5 6 15 0.026
13 5 6 8 179.974
13 5 6 14 0.026
13 5 6 15 0.026
5 6 8 2 179.974
5 6 8 7 0.026
14 6 8 2 0.026
14 6 8 7 179.974
15 6 8 2 0.026
15 6 8 7 179.974
4 7 8 2 179.974
4 7 8 6 0.026
16 7 8 2 0.026
16 7 8 6 179.974
17 7 8 2 0.026
17 7 8 6 179.974
1 10 11 20 0.026
1 10 11 21 0.026
1 10 11 22 179.974
18 10 11 20 179.974
18 10 11 21 179.974
18 10 11 22 0.026
19 10 11 20 179.974
19 10 11 21 179.974
19 10 11 22 0.026
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