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Copper citrate |
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ID: API-42643 CAS:866-82-0 Supplier:APIchem SMILES:[Cu+2].[Cu+2].OC(CC(=O)O)(CC(=O)O)C(=O)O ChemMol.com FORMULA: C6H8Cu2O7
MASS: 319.2155
EXACT MASS: 317.8861976
TOTAL CHARGE: 4
INTERATOMIC DISTANCES
Cu 1 Cu 2 O 3 O 4 O 5 O 6
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Cu 1 0.0000
Cu 2 5.4997 0.0000
O 3 5.2926 3.7106 0.0000
O 4 6.6429 4.9171 1.5059 0.0000
O 5 6.3217 6.1029 2.3941 1.7320 0.0000
O 6 4.1547 6.4730 3.6055 4.1143 2.8754 0.0000
O 7 3.1025 2.9063 2.5036 4.0000 4.3589 3.7416
O 8 3.0874 4.8283 2.6457 3.7320 3.2348 1.7320
O 9 4.8110 2.5125 1.2393 2.6457 3.6055 4.2341
C 10 4.9606 4.5069 1.0000 1.7320 1.7320 2.6457
C 11 3.9978 4.0472 1.4142 2.6457 2.6457 2.5036
C 12 4.8170 5.3718 2.0000 2.3941 1.5060 1.7320
C 13 5.9358 5.1230 1.4142 1.0000 1.0000 3.1196
C 14 3.9580 5.5097 2.6457 3.3460 2.4495 1.0000
C 15 3.9053 3.0626 1.5060 2.9999 3.4641 3.4252
H 16 5.4322 5.5880 1.9884 1.9705 0.8898 2.1828
H 17 5.0392 5.9873 2.5913 2.7667 1.4739 1.4155
H 18 3.9648 4.6568 1.8413 2.8113 2.4059 1.8896
H 19 3.3785 4.0810 1.9934 3.2656 3.1512 2.3975
H 20 4.9591 3.1281 0.6201 2.0847 2.9807 3.8242
H 21 7.2347 5.4297 2.1242 0.6201 1.8397 4.4996
H 22 4.7634 6.9205 3.8242 4.1059 2.6692 0.6201
H 23 2.5210 3.4601 2.8890 4.3433 4.4726 3.4326
O 7 O 8 O 9 C 10 C 11 C 12
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O 7 0.0000
O 8 2.0179 0.0000
O 9 1.7321 2.8284 0.0000
C 10 2.6458 2.0000 2.0000 0.0000
C 11 1.7321 1.2393 1.7320 1.0000 0.0000
C 12 3.1196 1.7320 2.9093 1.0000 1.4142 0.0000
C 13 3.6056 2.9093 2.6457 1.0000 2.0000 1.4142
C 14 2.8754 1.0000 3.2348 1.7320 1.5060 1.0000
C 15 1.0001 1.8804 1.0000 1.7320 1.0000 2.3941
H 16 3.5732 2.3451 3.0792 1.0813 1.8413 0.6200
H 17 3.6539 2.0295 3.5293 1.5968 1.9934 0.6200
H 18 2.1829 0.9256 2.3451 1.0813 0.6200 0.9736
H 19 1.4155 0.8020 2.0295 1.5968 0.6200 1.7679
H 20 2.0127 2.6009 0.6265 1.4158 1.3894 2.3716
H 21 4.6201 4.2802 3.2380 2.2901 3.2380 2.8243
H 22 4.2692 2.2901 4.5913 2.8292 2.8890 1.8397
H 23 0.6200 1.7113 2.2901 2.8292 1.8397 3.1085
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 2.3941 0.0000
C 15 2.6457 2.4495 0.0000
H 16 0.9736 1.5967 2.7471 0.0000
H 17 1.7679 1.0812 2.9878 0.7971 0.0000
H 18 1.9884 0.8898 1.5967 1.5291 1.4712 0.0000
H 19 2.5913 1.4739 1.0812 2.2963 2.2582 0.7971
H 20 2.0195 2.8292 1.0604 2.4834 2.9880 1.9532
H 21 1.4158 3.8098 3.6200 2.3174 3.1042 3.3548
H 22 3.1085 1.4158 3.8580 2.1355 1.3414 2.2704
H 23 3.8242 2.6692 1.4158 3.6321 3.5759 2.1355
H 19 H 20 H 21 H 22 H 23
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H 19 0.0000
H 20 1.8466 0.0000
H 21 3.8564 2.6938 0.0000
H 22 2.8846 4.1253 4.4172 0.0000
H 23 1.3414 2.4757 4.9592 4.0011 0.0000
ATOMIC CHARGES
Cu 1 0.0000000000
Cu 2 0.0000000000
O 3 0.0000000000
O 4 0.0000000000
O 5 0.0000000000
O 6 0.0000000000
O 7 0.0000000000
O 8 0.0000000000
O 9 0.0000000000
C 10 0.0000000000
C 11 0.0000000000
C 12 0.0000000000
C 13 0.0000000000
C 14 0.0000000000
C 15 0.0000000000
H 16 0.0000000000
H 17 0.0000000000
H 18 0.0000000000
H 19 0.0000000000
H 20 0.0000000000
H 21 0.0000000000
H 22 0.0000000000
H 23 0.0000000000
BOND ANGLES
20 3 10 HO O3 C3 120.002
3 10 11 O3 C3 C3 90.000
3 10 12 O3 C3 C3 179.974
3 10 13 O3 C3 C2 90.000
10 3 20 C3 O3 HO 120.002
21 4 13 HO O3 C2 120.002
13 4 21 C2 O3 HO 120.002
22 6 14 HO O3 C2 120.002
14 6 22 C2 O3 HO 120.002
23 7 15 HO O3 C2 120.000
15 7 23 C2 O3 HO 120.000
12 10 11 C3 C3 C3 90.000
10 11 15 C3 C3 C2 120.001
10 11 18 C3 C3 HC 80.004
10 11 19 C3 C3 HC 160.002
13 10 11 C2 C3 C3 179.974
10 11 15 C3 C3 C2 120.001
10 11 18 C3 C3 HC 80.004
10 11 19 C3 C3 HC 160.002
11 10 12 C3 C3 C3 90.000
10 12 14 C3 C3 C2 120.001
10 12 16 C3 C3 HC 80.004
10 12 17 C3 C3 HC 160.002
13 10 12 C2 C3 C3 90.000
10 12 14 C3 C3 C2 120.001
10 12 16 C3 C3 HC 80.004
10 12 17 C3 C3 HC 160.002
11 10 13 C3 C3 C2 179.974
12 10 13 C3 C3 C2 90.000
18 11 15 HC C3 C2 159.996
19 11 15 HC C3 C2 79.997
15 11 18 C2 C3 HC 159.996
19 11 18 HC C3 HC 79.999
15 11 19 C2 C3 HC 79.997
18 11 19 HC C3 HC 79.999
16 12 14 HC C3 C2 159.996
17 12 14 HC C3 C2 79.997
14 12 16 C2 C3 HC 159.996
17 12 16 HC C3 HC 79.999
14 12 17 C2 C3 HC 79.997
16 12 17 HC C3 HC 79.999
TORSION ANGLES
20 3 10 11 0.026
20 3 10 12 0.026
20 3 10 13 179.974
21 4 13 5 0.026
21 4 13 10 179.974
22 6 14 8 179.974
22 6 14 12 0.026
23 7 15 9 179.974
23 7 15 11 0.026
3 10 11 15 0.026
3 10 11 18 179.974
3 10 11 19 179.974
12 10 11 15 179.974
12 10 11 18 0.026
12 10 11 19 0.026
13 10 11 15 179.974
13 10 11 18 0.026
13 10 11 19 0.026
3 10 12 14 0.026
3 10 12 16 179.974
3 10 12 17 179.974
11 10 12 14 0.026
11 10 12 16 179.974
11 10 12 17 179.974
13 10 12 14 179.974
13 10 12 16 0.026
13 10 12 17 0.026
3 10 13 4 0.026
3 10 13 5 179.974
11 10 13 4 179.974
11 10 13 5 0.026
12 10 13 4 179.974
12 10 13 5 0.026
10 11 15 7 179.974
10 11 15 9 0.026
18 11 15 7 0.026
18 11 15 9 179.974
19 11 15 7 0.026
19 11 15 9 179.974
10 12 14 6 179.974
10 12 14 8 0.026
16 12 14 6 0.026
16 12 14 8 179.974
17 12 14 6 0.026
17 12 14 8 179.974
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