B3LYP/6-311++G** |
B3LYP/6-311++G** |
B3LYP/6-311++G** |
B3LYP/6-311++G** |
B3LYP/6-311++G** |
B3LYP/6-311++G** |
Parameters |
S(-) forma
|
S(-)
forma
|
R(+) forma
|
R(+) forma
|
Experimentalb
|
|
Gas |
PCM |
Gas |
PCM |
|
Bond lengths (Å) |
Bond lengths (Å) |
Bond lengths (Å) |
Bond lengths
(Å) |
Bond lengths (Å) |
Bond lengths (Å) |
Cl1-C22 |
1.760 |
1.767 |
1.759 |
1.768 |
1.755 |
N2-C8 |
1.467 |
1.478 |
1.462 |
1.474 |
1.468 |
N2-C10 |
1.469 |
1.477 |
1.465 |
1.474 |
1.498 |
N2-C11 |
1.468 |
1.477 |
1.475 |
1.484 |
1.554 |
N3-C7 |
1.465 |
1.472 |
1.465 |
1.471 |
1.474 |
N3-C12 |
1.366 |
1.358 |
1.370 |
1.353 |
1.319 |
N3-H30 |
1.005 |
1.009 |
1.008 |
1.009 |
0.762 |
N4-C17 |
1.363 |
1.368 |
1.363 |
1.369 |
1.371 |
N4-C19 |
1.317 |
1.326 |
1.317 |
1.326 |
1.310 |
C7-C9 |
1.532 |
1.529 |
1.536 |
1.533 |
1.509 |
C7-C5 |
1.545 |
1.545 |
1.536 |
1.534 |
1.511 |
C5-C6 |
1.532 |
1.534 |
1.533 |
1.533 |
1.525 |
C6-C8 |
1.536 |
1.535 |
1.532 |
1.529 |
1.545 |
C10-C14 |
1.528 |
1.527 |
1.528 |
1.525 |
1.500 |
C11- C15 |
1.528 |
1.526 |
1.530 |
1.527 |
1.513 |
C12-C13 |
1.444 |
1.448 |
1.443 |
1.449 |
1.442 |
C12-C16 |
1.392 |
1.398 |
1.392 |
1.399 |
1.374 |
C13-C17 |
1.429 |
1.429 |
1.429 |
1.428 |
1.393 |
C13-C18 |
1.416 |
1.416 |
1.416 |
1.415 |
1.387 |
C16-C19 |
1.404 |
1.397 |
1.405 |
1.397 |
1.374 |
C17-C20 |
1.419 |
1.419 |
1.419 |
1.419 |
1.410 |
C20-C22 |
1.370 |
1.371 |
1.370 |
1.371 |
1.353 |
C21-C22 |
1.409 |
1.406 |
1.409 |
1.406 |
1.344 |
C18-C21 |
1.376 |
1.377 |
1.376 |
1.377 |
1.368 |
C5-H23 |
1.092 |
1.093 |
1.099 |
1.098 |
1.078 |
C5-H24 |
1.097 |
1.096 |
1.095 |
1.094 |
1.208 |
C6-H25 |
1.095 |
1.094 |
1.095 |
1.096 |
1.361 |
C6-H26 |
1.096 |
1.095 |
1.094 |
1.094 |
1.055 |
C7-H27 |
1.095 |
1.092 |
1.094 |
1.095 |
0.950 |
C8-H28 |
1.093 |
1.092 |
1.095 |
1.094 |
1.070 |
C8-H29 |
1.105 |
1.104 |
1.109 |
1.105 |
0.995 |
C9-H31 |
1.092 |
1.093 |
1.092 |
1.092 |
0.852 |
C9-H32 |
1.092 |
1.093 |
1.094 |
1.094 |
0.966 |
C9-H33 |
1.095 |
1.094 |
1.094 |
1.094 |
0.904 |
C10-H34 |
1.106 |
1.105 |
1.107 |
1.105 |
1.065 |
C10-H35 |
1.092 |
1.091 |
1.094 |
1.093 |
1.149 |
C11-H36 |
1.106 |
1.105 |
1.097 |
1.092 |
1.033 |
C11-H37 |
1.092 |
1.091 |
1.097 |
1.099 |
1.000 |
C16-H44 |
1.081 |
1.081 |
1.081 |
1.081 |
0.828 |
C18-H45 |
1.084 |
1.083 |
1.084 |
1.083 |
0.937 |
C19-H46 |
1.088 |
1.087 |
1.088 |
1.087 |
0.822 |
C20-H47 |
1.082 |
1.082 |
1.082 |
1.082 |
0.838 |
C21-H48 |
1.082 |
1.082 |
1.082 |
1.082 |
0.810 |
RMSD |
0.018 |
0.018 |
0.018 |
0.018 |
|
Bond angles (º) |
Bond angles (º) |
Bond
angles (º) |
Bond angles (º) |
Bond angles (º) |
Bond angles (º) |
Cl1-C22-C21 |
118.5 |
118.5 |
118.5 |
118.5 |
119.3 |
Cl1-C22-C20 |
120.0 |
119.5 |
120.0 |
119.4 |
119.0 |
C20-C17-N4 |
117.1 |
117.4 |
117.1 |
117.4 |
115.3 |
C17-N4-C19 |
116.3 |
116.0 |
116.3 |
116.0 |
113.5 |
C12-N3-C7 |
126.1 |
125.4 |
125.4 |
126.0 |
125.3 |
N3-C7-C9 |
108.5 |
108.4 |
112.0 |
111.5 |
110.2 |
N3-C7-C5 |
112.9 |
112.4 |
109.1 |
109.1 |
110.8 |
C9-C7-C5 |
113.3 |
113.4 |
111.7 |
111.3 |
112.2 |
C7-C5-C6 |
115.6 |
115.1 |
114.4 |
115.0 |
114.8 |
C5-C6-C8 |
112.8 |
114.5 |
112.3 |
111.5 |
113.3 |
C6-C8-N2 |
113.7 |
115.7 |
113.4 |
114.0 |
112.8 |
C8-N2-C10 |
111.9 |
109.7 |
112.5 |
109.5 |
113.4 |
C8-N2-C11 |
112.2 |
109.9 |
113.4 |
111.4 |
108.7 |
N2-C10-C14 |
113.5 |
114.8 |
113.3 |
114.5 |
112.0 |
N2-C11-C15 |
113.5 |
114.7 |
113.6 |
114.4 |
111.8 |
C10-N2-C11 |
112.0 |
109.8 |
113.2 |
111.5 |
111.1 |
RMSD |
0.41 |
0.49 |
0.45 |
0.47 |
|
Diedral angles (º) |
Diedral angles (º) |
Diedral angles (º) |
Diedral angles (º) |
Diedral angles (º) |
Diedral angles (º) |
Cl1-C22-C20-C17 |
-179.9 |
179.9 |
180.0 |
179.9 |
-179.5 |
C20-C17-N4-C19 |
-179.9 |
-179.4 |
179.9 |
179.8 |
-179.3 |
C18-C13-C12-N3 |
-0.8 |
-3.7 |
-0.75 |
-1.2 |
-2.2 |
C13-C12-N3-C7 |
176.7 |
168.4 |
172.7 |
179.6 |
-178.2 |
C16-C12-N3-C7 |
-4.1 |
-13.5 |
-8.9 |
-0.7 |
0.5 |
C12-N3-C7-C9 |
157.2 |
159.2 |
-76.9 |
-78.9 |
-150.7 |
C12-N3-C7-C5 |
-76.3 |
-74.7 |
158.7 |
157.8 |
150.7 |
N3-C7-C5-C6 |
-63.3 |
-65.5 |
-66.9 |
-66.4 |
61.9 |
C9-C7-C5-C6 |
60.5 |
57.9 |
168.6 |
170.1 |
-174.4 |
C7-C5-C6-C8 |
173.8 |
177.8 |
176.6 |
179.9 |
175.7 |
C5-C6-C8-N2 |
-64.4 |
-77.0 |
176.1 |
179.5 |
-73.9 |
C6-C8-N2-C10 |
-79.5 |
-76.3 |
-161.8 |
-164.4 |
-85.6 |
C6-C8-N2-C11 |
153.5 |
162.9 |
68.1 |
71.8 |
150.2 |
C8-N2-C10-C14 |
155.7 |
164.6 |
162.8 |
171.9 |
161.9 |
C8-N2-C11-C15 |
-77.5 |
-75.7 |
-115.5 |
-132.7 |
-81.6 |
C14-C10-N2-C11 |
-77.3 |
-74.5 |
-67.0 |
-64.4 |
-75.2 |
C10-N2-C11-C15 |
155.6 |
163.6 |
114.7 |
104.6 |
152.9 |
RMSD |
34.5 |
40.2 |
45.5 |
45.9 |
|