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Di-tert-butyl nitroxide |
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ID: API-45678 CAS:2406-25-9 Supplier:APIchem SMILES:ON(C(C)(C)C)C(C)(C)C ChemMol.com FORMULA: C8H19NO
MASS: 145.2426
EXACT MASS: 145.1466642
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
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O 1 0.0000
N 2 1.0000 0.0000
C 3 1.7321 1.0001 0.0000
C 4 1.7320 1.0000 1.7321 0.0000
C 5 2.6458 2.0000 1.0000 2.6458 0.0000
C 6 1.5060 1.4143 1.0000 2.3942 1.4142 0.0000
C 7 2.3942 1.4142 1.0000 1.5060 1.4142 2.0000
C 8 2.6457 2.0000 2.6458 1.0000 3.4641 3.3859
C 9 1.5060 1.4142 2.3942 1.0000 3.3859 2.7321
C 10 2.3941 1.4142 1.5060 1.0000 2.1298 2.4495
H 11 2.0631 1.0698 0.8901 1.1766 1.5621 1.8575
H 12 2.9035 1.9038 1.6789 1.6200 2.0032 2.6778
H 13 2.8242 1.9037 2.1242 1.1766 2.7203 3.0526
H 14 2.1242 1.9037 2.8243 1.1766 3.7853 3.2837
H 15 1.6788 1.9038 2.9036 1.6200 3.9034 3.0891
H 16 0.8901 1.0697 2.0631 1.1766 3.0608 2.2169
H 17 2.9083 2.0938 2.5121 1.1766 3.1995 3.3756
H 18 3.2379 2.6199 3.2380 1.6199 4.0130 4.0028
H 19 2.5121 2.0939 2.9083 1.1766 3.8121 3.5075
H 20 2.8242 1.9038 1.1766 2.1242 1.0698 2.0939
H 21 2.9035 1.9038 1.6200 1.6789 1.9038 2.6200
H 22 2.0631 1.0697 1.1766 0.8901 1.9038 2.0939
H 23 0.8902 1.0698 1.1766 2.0631 1.9038 0.6201
H 24 1.6789 1.9039 1.6200 2.9036 1.9038 0.6201
H 25 2.1243 1.9038 1.1766 2.8243 1.0697 0.6200
H 26 2.5121 2.0940 1.1766 2.9083 0.6200 1.0698
H 27 3.2380 2.6200 1.6199 3.2380 0.6200 1.9037
H 28 2.9083 2.0939 1.1766 2.5121 0.6200 1.9037
H 29 0.6200 1.4158 2.2901 1.8397 3.2380 2.1243
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 2.1298 0.0000
C 9 2.4495 1.4142 0.0000
C 10 0.7321 1.4142 2.0000 0.0000
H 11 0.3663 1.9038 2.0939 0.6201 0.0000
H 12 0.6830 1.9038 2.6200 0.6201 0.8769 0.0000
H 13 1.3063 1.0698 2.0939 0.6200 1.2400 0.8768
H 14 2.6778 1.0697 0.6200 2.0938 2.3532 2.6923
H 15 3.0526 1.9038 0.6201 2.6200 2.6924 3.2401
H 16 2.3660 1.9038 0.6201 2.0938 2.0000 2.6924
H 17 1.7962 0.6200 1.9037 1.0697 1.6640 1.4142
H 18 2.6356 0.6200 1.9037 1.9037 2.4531 2.2910
H 19 2.5718 0.6200 1.0698 1.9037 2.2910 2.4531
H 20 0.6200 2.7203 3.0526 1.3063 0.9593 0.9855
H 21 0.6201 2.0032 2.6778 0.6830 0.8548 0.1121
H 22 0.6201 1.5621 1.8575 0.3663 0.3419 0.8548
H 23 2.0938 3.0608 2.2169 2.3660 1.8528 2.7267
H 24 2.6200 3.9034 3.0891 3.0526 2.4704 3.2975
H 25 2.0938 3.7853 3.2837 2.6778 2.0582 2.7704
H 26 1.9037 3.8121 3.5075 2.5718 1.9628 2.5447
H 27 1.9037 4.0130 4.0028 2.6356 2.1133 2.3994
H 28 1.0697 3.1995 3.3756 1.7962 1.3403 1.5228
H 29 2.8242 2.6008 1.2564 2.6815 2.4696 3.2488
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.0000 0.0000
H 15 2.6924 0.8769 0.0000
H 16 2.3532 1.2400 0.8769 0.0000
H 17 0.5374 1.6639 2.4531 2.2910 0.0000
H 18 1.4142 1.4142 2.2910 2.4531 0.8768 0.0000
H 19 1.6639 0.5374 1.4143 1.6640 1.2399 0.8768
H 20 1.8059 3.2974 3.6473 2.9209 2.3292 3.1929
H 21 0.9855 2.7704 3.2975 2.7267 1.5228 2.3994
H 22 0.9593 2.0582 2.4704 1.8528 1.3403 2.1133
H 23 2.9209 2.8015 2.5154 1.6581 3.1566 3.6799
H 24 3.6473 3.6779 3.3521 2.5154 3.9435 4.5233
H 25 3.2974 3.8059 3.6779 2.8015 3.6869 4.3898
H 26 3.1850 3.9790 3.9611 3.0888 3.6267 4.3934
H 27 3.1929 4.3898 4.5233 3.6799 3.6980 4.5379
H 28 2.3292 3.6869 3.9435 3.1566 2.8441 3.6980
H 29 3.0083 1.8543 1.2096 0.6981 2.9813 3.1407
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 3.1850 0.0000
H 21 2.5447 0.8768 0.0000
H 22 1.9628 1.2400 0.8769 0.0000
H 23 3.0888 2.3532 2.6924 2.0000 0.0000
H 24 3.9611 2.6924 3.2401 2.6924 0.8769 0.0000
H 25 3.9790 2.0000 2.6923 2.3532 1.2400 0.8769
H 26 4.0841 1.6639 2.4531 2.2910 1.6640 1.4143
H 27 4.3934 1.4142 2.2910 2.4531 2.4531 2.2910
H 28 3.6267 0.5374 1.4142 1.6640 2.2910 2.4531
H 29 2.3258 3.3150 3.2673 2.3941 1.5060 2.2501
H 25 H 26 H 27 H 28 H 29
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H 25 0.0000
H 26 0.5374 0.0000
H 27 1.4142 0.8768 0.0000
H 28 1.6639 1.2399 0.8768 0.0000
H 29 2.7433 3.1297 3.8389 3.4558 0.0000
ATOMIC CHARGES
O 1 -0.3112628238
N 2 -0.1803068652
C 3 0.0389878170
C 4 0.0389878170
C 5 -0.0449058844
C 6 -0.0449058844
C 7 -0.0449058844
C 8 -0.0449058844
C 9 -0.0449058844
C 10 -0.0449058844
H 11 0.0248021766
H 12 0.0248021766
H 13 0.0248021766
H 14 0.0248021766
H 15 0.0248021766
H 16 0.0248021766
H 17 0.0248021766
H 18 0.0248021766
H 19 0.0248021766
H 20 0.0248021766
H 21 0.0248021766
H 22 0.0248021766
H 23 0.0248021766
H 24 0.0248021766
H 25 0.0248021766
H 26 0.0248021766
H 27 0.0248021766
H 28 0.0248021766
H 29 0.2365901818
BOND ANGLES
29 1 2 HO O3 Nox 120.002
1 2 3 O3 Nox C3 119.998
1 2 4 O3 Nox C3 120.001
2 1 29 Nox O3 HO 120.002
4 2 3 C3 Nox C3 120.001
2 3 5 Nox C3 C3 179.974
2 3 6 Nox C3 C3 90.003
2 3 7 Nox C3 C3 89.997
3 2 4 C3 Nox C3 120.001
2 4 8 Nox C3 C3 179.974
2 4 9 Nox C3 C3 90.000
2 4 10 Nox C3 C3 90.000
6 3 5 C3 C3 C3 90.000
3 5 26 C3 C3 HC 90.001
3 5 27 C3 C3 HC 179.974
3 5 28 C3 C3 HC 89.999
7 3 5 C3 C3 C3 90.000
3 5 26 C3 C3 HC 90.001
3 5 27 C3 C3 HC 179.974
3 5 28 C3 C3 HC 89.999
5 3 6 C3 C3 C3 90.000
3 6 23 C3 C3 HC 89.996
3 6 24 C3 C3 HC 179.974
3 6 25 C3 C3 HC 89.999
7 3 6 C3 C3 C3 179.974
3 6 23 C3 C3 HC 89.996
3 6 24 C3 C3 HC 179.974
3 6 25 C3 C3 HC 89.999
5 3 7 C3 C3 C3 90.000
3 7 20 C3 C3 HC 90.001
3 7 21 C3 C3 HC 179.974
3 7 22 C3 C3 HC 90.004
6 3 7 C3 C3 C3 179.974
3 7 20 C3 C3 HC 90.001
3 7 21 C3 C3 HC 179.974
3 7 22 C3 C3 HC 90.004
9 4 8 C3 C3 C3 90.000
4 8 17 C3 C3 HC 89.999
4 8 18 C3 C3 HC 179.974
4 8 19 C3 C3 HC 90.001
10 4 8 C3 C3 C3 90.000
4 8 17 C3 C3 HC 89.999
4 8 18 C3 C3 HC 179.974
4 8 19 C3 C3 HC 90.001
8 4 9 C3 C3 C3 90.000
4 9 14 C3 C3 HC 89.999
4 9 15 C3 C3 HC 179.974
4 9 16 C3 C3 HC 89.996
10 4 9 C3 C3 C3 179.974
4 9 14 C3 C3 HC 89.999
4 9 15 C3 C3 HC 179.974
4 9 16 C3 C3 HC 89.996
8 4 10 C3 C3 C3 90.000
4 10 11 C3 C3 HC 90.004
4 10 12 C3 C3 HC 179.974
4 10 13 C3 C3 HC 90.001
9 4 10 C3 C3 C3 179.974
4 10 11 C3 C3 HC 90.004
4 10 12 C3 C3 HC 179.974
4 10 13 C3 C3 HC 90.001
27 5 26 HC C3 HC 90.000
28 5 26 HC C3 HC 179.974
26 5 27 HC C3 HC 90.000
28 5 27 HC C3 HC 90.000
26 5 28 HC C3 HC 179.974
27 5 28 HC C3 HC 90.000
24 6 23 HC C3 HC 90.000
25 6 23 HC C3 HC 179.974
23 6 24 HC C3 HC 90.000
25 6 24 HC C3 HC 90.005
23 6 25 HC C3 HC 179.974
24 6 25 HC C3 HC 90.005
21 7 20 HC C3 HC 89.995
22 7 20 HC C3 HC 179.974
20 7 21 HC C3 HC 89.995
22 7 21 HC C3 HC 90.000
20 7 22 HC C3 HC 179.974
21 7 22 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
15 9 14 HC C3 HC 90.005
16 9 14 HC C3 HC 179.974
14 9 15 HC C3 HC 90.005
16 9 15 HC C3 HC 90.000
14 9 16 HC C3 HC 179.974
15 9 16 HC C3 HC 90.000
12 10 11 HC C3 HC 90.000
13 10 11 HC C3 HC 179.974
11 10 12 HC C3 HC 90.000
13 10 12 HC C3 HC 89.995
11 10 13 HC C3 HC 179.974
12 10 13 HC C3 HC 89.995
TORSION ANGLES
29 1 2 3 179.974
29 1 2 4 0.026
1 2 3 5 179.974
1 2 3 6 0.026
1 2 3 7 179.974
4 2 3 5 0.026
4 2 3 6 179.974
4 2 3 7 0.026
1 2 4 8 180.000
1 2 4 9 0.026
1 2 4 10 179.974
3 2 4 8 180.000
3 2 4 9 179.974
3 2 4 10 0.026
2 3 5 26 179.974
2 3 5 27 0.026
2 3 5 28 0.026
6 3 5 26 0.026
6 3 5 27 179.974
6 3 5 28 179.974
7 3 5 26 179.974
7 3 5 27 0.026
7 3 5 28 0.026
2 3 6 23 0.026
2 3 6 24 0.026
2 3 6 25 179.974
5 3 6 23 179.974
5 3 6 24 179.974
5 3 6 25 0.026
7 3 6 23 179.974
7 3 6 24 179.974
7 3 6 25 0.026
2 3 7 20 179.974
2 3 7 21 179.974
2 3 7 22 0.026
5 3 7 20 0.026
5 3 7 21 0.026
5 3 7 22 179.974
6 3 7 20 0.026
6 3 7 21 0.026
6 3 7 22 179.974
2 4 8 17 180.000
2 4 8 18 180.000
2 4 8 19 180.000
9 4 8 17 179.974
9 4 8 18 179.974
9 4 8 19 0.026
10 4 8 17 0.026
10 4 8 18 0.026
10 4 8 19 179.974
2 4 9 14 179.974
2 4 9 15 0.026
2 4 9 16 0.026
8 4 9 14 0.026
8 4 9 15 179.974
8 4 9 16 179.974
10 4 9 14 0.026
10 4 9 15 179.974
10 4 9 16 179.974
2 4 10 11 0.026
2 4 10 12 179.974
2 4 10 13 179.974
8 4 10 11 179.974
8 4 10 12 0.026
8 4 10 13 0.026
9 4 10 11 179.974
9 4 10 12 0.026
9 4 10 13 0.026
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