A. 2. Atomtypzuordnung
und Eingabeparameter für die ESFF-Rechnung an [VO(acac)2] (acacvo_va045.epa).
|
Internal Coordinate Type Distributions and explicit parameters |
|
Bond atom names |
Bond atom types |
Bond Order |
Bond Energy |
a |
reference value |
internal value |
|
|
|
|
FRAG_1:V2 |
OHH_1B:OH |
Va045 |
o |
2 |
128.25361 |
2.1837 |
1.6191 |
1.61283 |
|
|
|
|
FRAG_1:V2 |
OHH_1C:OH |
Va045 |
oa |
1 |
98.03759 |
2.1647 |
1.97478 |
1.96594 |
|
|
|
|
FRAG_1:V2 |
OHH_1D:OH |
Va045 |
oa |
1 |
98.03759 |
2.1647 |
1.97478 |
1.96594 |
|
|
|
|
FRAG_1:V2 |
OHH_1E:OH |
Va045 |
oa |
1 |
98.03759 |
2.1647 |
1.97478 |
1.96594 |
|
|
|
|
FRAG_1:V2 |
OHH_1F:OH |
Va045 |
oa |
1 |
98.03759 |
2.1647 |
1.97478 |
1.96594 |
|
|
|
|
OHH_1C:OH |
METH_1G:C1 |
oa |
c= |
1.5 |
105.35367 |
2.149 |
1.33306 |
1.32532 |
|
|
|
|
OHH_1D:OH |
METH_1H:C1 |
oa |
c= |
1.5 |
105.35367 |
2.149 |
1.33306 |
1.32532 |
|
|
|
|
OHH_1E:OH |
METH_1I:C1 |
oa |
c= |
1.5 |
105.35367 |
2.149 |
1.33306 |
1.32532 |
|
|
|
|
OHH_1F:OH |
METH_1J:C1 |
oa |
c= |
1.5 |
105.35367 |
2.149 |
1.33306 |
1.32532 |
|
|
|
|
METH_1G:C1 |
METH_1M:C1 |
c= |
c |
1 |
90.26228 |
1.8887 |
1.50364 |
1.50452 |
|
|
|
|
METH_1H:C1 |
METH_1N:C1 |
c= |
c |
1 |
90.26228 |
1.8887 |
1.50364 |
1.50452 |
|
|
|
|
METH_1I:C1 |
METH_1P:C1 |
c= |
c |
1 |
90.26228 |
1.8887 |
1.50364 |
1.50452 |
|
|
|
|
METH_1J:C1 |
METH_1O:C1 |
c= |
c |
1 |
90.26228 |
1.8887 |
1.50364 |
1.50452 |
|
|
|
|
METH_1G:C1 |
METH_1L:C1 |
c= |
c= |
1.5 |
120 |
1.9773 |
1.38891 |
1.38842 |
|
|
|
|
METH_1H:C1 |
METH_1L:C1 |
c= |
c= |
1.5 |
120 |
1.9773 |
1.38891 |
1.38842 |
|
|
|
|
METH_1I:C1 |
METH_1K:C1 |
c= |
c= |
1.5 |
120 |
1.9773 |
1.38891 |
1.38842 |
|
|
|
|
METH_1J:C1 |
METH_1K:C1 |
c= |
c= |
1.5 |
120 |
1.9773 |
1.38891 |
1.38842 |
|
|
|
|
METH_1K:C1 |
METH_1K:H1 |
c= |
h |
1 |
100.45302 |
1.9363 |
1.0807 |
1.0783 |
|
|
|
|
METH_1L:C1 |
METH_1L:H1 |
c= |
h |
1 |
100.45302 |
1.9363 |
1.0807 |
1.0783 |
|
|
|
|
METH_1M:C1 |
METH_1M:H11 |
c |
h |
1 |
96.58211 |
1.844 |
1.10628 |
1.10595 |
|
|
|
|
METH_1M:C1 |
METH_1M:H13 |
c |
h |
1 |
96.58211 |
1.844 |
1.10628 |
1.10616 |
|
|
|
|
METH_1N:C1 |
METH_1N:H11 |
c |
h |
1 |
96.58211 |
1.844 |
1.10628 |
1.10595 |
|
|
|
|
METH_1N:C1 |
METH_1N:H12 |
c |
h |
1 |
96.58211 |
1.844 |
1.10628 |
1.10616 |
|
|
|
|
METH_1N:C1 |
METH_1N:H13 |
c |
h |
1 |
96.58211 |
1.844 |
1.10628 |
1.10543 |
|
|
|
|
METH_1O:C1 |
METH_1O:H11 |
c |
h |
1 |
96.58211 |
1.844 |
1.10628 |
1.10595 |
|
|
|
|
METH_1O:C1 |
METH_1O:H12 |
c |
h |
1 |
96.58211 |
1.844 |
1.10628 |
1.10616 |
|
|
|
|
METH_1O:C1 |
METH_1O:H13 |
c |
h |
1 |
96.58211 |
1.844 |
1.10628 |
1.10543 |
|
|
|
|
METH_1P:C1 |
METH_1P:H11 |
c |
h |
1 |
96.58211 |
1.844 |
1.10628 |
1.10596 |
|
|
|
|
METH_1P:C1 |
METH_1P:H12 |
c |
h |
1 |
96.58211 |
1.844 |
1.10628 |
1.10543 |
|
|
|
|
METH_1P:C1 |
METH_1P:H13 |
c |
h |
1 |
96.58211 |
1.844 |
1.10628 |
1.10616 |
|
|
|
|
Angle atom names |
Angle atom types |
Angle type |
force constant |
reference value |
internal value |
|
OHH_1B:OH |
FRAG_1:V2 |
OHH_1C:OH |
o |
Va045 |
oa |
Free |
0 |
47.39801 |
105 |
117 |
|
|
OHH_1B:OH |
FRAG_1:V2 |
OHH_1D:OH |
o |
Va045 |
oa |
Free |
0 |
47.39801 |
105 |
117 |
|
|
OHH_1B:OH |
FRAG_1:V2 |
OHH_1E:OH |
o |
Va045 |
oa |
Free |
0 |
47.39801 |
105 |
117 |
|
|
OHH_1B:OH |
FRAG_1:V2 |
OHH_1F:OH |
o |
Va045 |
oa |
Free |
0 |
47.39801 |
105 |
117 |
|
|
OHH_1C:OH |
FRAG_1:V2 |
OHH_1D:OH |
oa |
Va045 |
oa |
Free |
0 |
61.04178 |
94 |
83 |
|
|
OHH_1C:OH |
FRAG_1:V2 |
OHH_1E:OH |
oa |
Va045 |
oa |
Free |
0 |
61.04178 |
138 |
125 |
|
|
OHH_1C:OH |
FRAG_1:V2 |
OHH_1F:OH |
oa |
Va045 |
oa |
Free |
0 |
61.04178 |
94 |
73 |
|
|
OHH_1D:OH |
FRAG_1:V2 |
OHH_1E:OH |
oa |
Va045 |
oa |
Free |
0 |
61.04178 |
94 |
73 |
|
|
OHH_1D:OH |
FRAG_1:V2 |
OHH_1F:OH |
oa |
Va045 |
oa |
Free |
0 |
61.04178 |
138 |
125 |
|
|
OHH_1E:OH |
FRAG_1:V2 |
OHH_1F:OH |
oa |
Va045 |
oa |
Free |
0 |
61.04178 |
94 |
83 |
|
|
FRAG_1:V2 |
OHH_1C:OH |
METH_1G:C1 |
Va045 |
oa |
c= |
Free |
0 |
63.05657 |
122 |
127 |
|
|
FRAG_1:V2 |
OHH_1D:OH |
METH_1H:C1 |
Va045 |
oa |
c= |
Free |
0 |
63.05657 |
122 |
127 |
|
|
FRAG_1:V2 |
OHH_1E:OH |
METH_1I:C1 |
Va045 |
oa |
c= |
Free |
0 |
63.05657 |
122 |
127 |
|
|
FRAG_1:V2 |
OHH_1F:OH |
METH_1J:C1 |
Va045 |
oa |
c= |
Free |
0 |
63.05657 |
122 |
127 |
|
|
OHH_1C:OH |
METH_1G:C1 |
METH_1M:C1 |
oa |
c' |
c |
Free |
0 |
97.37505 |
113 |
117 |
|
|
OHH_1D:OH |
METH_1H:C1 |
METH_1N:C1 |
oa |
c' |
c |
Free |
0 |
97.37505 |
113 |
117 |
|
|
OHH_1E:OH |
METH_1I:C1 |
METH_1P:C1 |
oa |
c' |
c |
Free |
0 |
97.37505 |
113 |
117 |
|
|
OHH_1F:OH |
METH_1J:C1 |
METH_1O:C1 |
oa |
c' |
c |
Free |
0 |
97.37505 |
113 |
117 |
|
|
OHH_1C:OH |
METH_1G:C1 |
METH_1L:C1 |
oa |
c' |
c= |
Free |
0 |
96.63497 |
113 |
121 |
|
|
OHH_1D:OH |
METH_1H:C1 |
METH_1L:C1 |
oa |
c' |
c= |
Free |
0 |
96.63497 |
113 |
121 |
|
|
OHH_1E:OH |
METH_1I:C1 |
METH_1K:C1 |
oa |
c' |
c= |
Free |
0 |
96.63497 |
113 |
121 |
|
|
OHH_1F:OH |
METH_1J:C1 |
METH_1K:C1 |
oa |
c' |
c= |
Free |
0 |
96.63497 |
113 |
121 |
|
|
METH_1M:C1 |
METH_1G:C1 |
METH_1L:C1 |
c |
c' |
c= |
Free |
0 |
68.66346 |
113 |
122 |
|
|
METH_1L:C1 |
METH_1H:C1 |
METH_1N:C1 |
c |
c' |
c= |
Free |
0 |
68.66346 |
113 |
122 |
|
|
METH_1P:C1 |
METH_1I:C1 |
METH_1K:C1 |
c |
c' |
c= |
Free |
0 |
68.66346 |
113 |
122 |
|
|
METH_1K:C1 |
METH_1J:C1 |
METH_1O:C1 |
c |
c' |
c= |
Free |
0 |
68.66346 |
113 |
122 |
|
|
METH_1I:C1 |
METH_1K:C1 |
METH_1J:C1 |
c= |
c= |
c= |
Free |
0 |
39.48518 |
119 |
124 |
|
|
METH_1G:C1 |
METH_1L:C1 |
METH_1H:C1 |
c= |
c= |
c= |
Free |
0 |
39.48518 |
119 |
124 |
|
|
METH_1I:C1 |
METH_1K:C1 |
METH_1K:H1 |
c= |
c= |
h |
Free |
0 |
36.17768 |
118 |
118 |
|
|
METH_1J:C1 |
METH_1K:C1 |
METH_1K:H1 |
c= |
c= |
h |
Free |
0 |
36.17768 |
118 |
118 |
|
|
METH_1G:C1 |
METH_1L:C1 |
METH_1L:H1 |
c= |
c= |
h |
Free |
0 |
36.17768 |
118 |
118 |
|
|
METH_1H:C1 |
METH_1L:C1 |
METH_1L:H1 |
c= |
c= |
h |
Free |
0 |
36.17768 |
118 |
118 |
|
|
METH_1G:C1 |
METH_1M:C1 |
METH_1M:H11 |
c= |
c |
h |
Free |
0 |
36.60359 |
110 |
110 |
|
|
METH_1G:C1 |
METH_1M:C1 |
METH_1M:H12 |
c= |
c |
h |
Free |
0 |
36.60359 |
110 |
112 |
|
|
METH_1G:C1 |
METH_1M:C1 |
METH_1M:H13 |
c= |
c |
h |
Free |
0 |
36.60359 |
110 |
110 |
|
|
METH_1H:C1 |
METH_1N:C1 |
METH_1N:H11 |
c= |
c |
h |
Free |
0 |
36.60359 |
110 |
110 |
|
|
METH_1H:C1 |
METH_1N:C1 |
METH_1N:H12 |
c= |
c |
h |
Free |
0 |
36.60359 |
110 |
110 |
|
|
METH_1H:C1 |
METH_1N:C1 |
METH_1N:H13 |
c= |
c |
h |
Free |
0 |
36.60359 |
110 |
112 |
|
|
METH_1J:C1 |
METH_1O:C1 |
METH_1O:H11 |
c= |
c |
h |
Free |
0 |
36.60359 |
110 |
110 |
|
|
METH_1J:C1 |
METH_1O:C1 |
METH_1O:H12 |
c= |
c |
h |
Free |
0 |
36.60359 |
110 |
110 |
|
|
METH_1J:C1 |
METH_1O:C1 |
METH_1O:H13 |
c= |
c |
h |
Free |
0 |
36.60359 |
110 |
112 |
|
|
METH_1I:C1 |
METH_1P:C1 |
METH_1P:H11 |
c= |
c |
h |
Free |
0 |
36.60359 |
110 |
110 |
|
|
METH_1I:C1 |
METH_1P:C1 |
METH_1P:H12 |
c= |
c |
h |
Free |
0 |
36.60359 |
110 |
112 |
|
|
METH_1I:C1 |
METH_1P:C1 |
METH_1P:H13 |
c= |
c |
h |
Free |
0 |
36.60359 |
110 |
110 |
|
|
METH_1M:H11 |
METH_1M:C1 |
METH_1M:H12 |
h |
c |
h |
Free |
0 |
34.65328 |
107 |
108 |
|
|
METH_1M:H11 |
METH_1M:C1 |
METH_1M:H13 |
h |
c |
h |
Free |
0 |
34.65328 |
107 |
108 |
|
|
METH_1M:H12 |
METH_1M:C1 |
METH_1M:H13 |
h |
c |
h |
Free |
0 |
34.65328 |
107 |
108 |
|
|
METH_1N:H11 |
METH_1N:C1 |
METH_1N:H12 |
h |
c |
h |
Free |
0 |
34.65328 |
107 |
108 |
|
|
METH_1N:H11 |
METH_1N:C1 |
METH_1N:H13 |
h |
c |
h |
Free |
0 |
34.65328 |
107 |
108 |
|
|
METH_1N:H12 |
METH_1N:C1 |
METH_1N:H13 |
h |
c |
h |
Free |
0 |
34.65328 |
107 |
108 |
|
|
METH_1O:H11 |
METH_1O:C1 |
METH_1O:H12 |
h |
c |
h |
Free |
0 |
34.65328 |
107 |
108 |
|
|
METH_1O:H11 |
METH_1O:C1 |
METH_1O:H13 |
h |
c |
h |
Free |
0 |
34.65328 |
107 |
108 |
|
|
METH_1O:H12 |
METH_1O:C1 |
METH_1O:H13 |
h |
c |
h |
Free |
0 |
34.65328 |
107 |
108 |
|
|
METH_1P:H11 |
METH_1P:C1 |
METH_1P:H12 |
h |
c |
h |
Free |
0 |
34.65328 |
107 |
108 |
|
|
METH_1P:H11 |
METH_1P:C1 |
METH_1P:H13 |
h |
c |
h |
Free |
0 |
34.65328 |
107 |
108 |
|
|
METH_1P:H12 |
METH_1P:C1 |
METH_1P:H13 |
h |
c |
h |
Free |
0 |
34.65328 |
107 |
108 |
|
|
Torsion angle types |
Centre bond order |
Centre angle types |
Force constant |
Number of angles |
|
Ko |
oa |
c' |
c |
1.5 |
Free |
0 |
Free |
0 |
3.2 |
4 |
|
|
Ko |
oa |
c' |
c= |
1.5 |
Free |
0 |
Free |
0 |
3.2 |
4 |
|
|
oa |
c' |
c |
h |
1 |
Free |
0 |
Free |
0 |
0.2 |
12 |
|
|
oa |
c' |
c= |
c' |
1.5 |
Free |
0 |
Free |
0 |
2.4 |
4 |
|
|
oa |
c' |
c= |
h |
1.5 |
Free |
0 |
Free |
0 |
2.4 |
4 |
|
|
c= |
c' |
c |
h |
1 |
Free |
0 |
Free |
0 |
0.1 |
12 |
|
|
c |
c' |
c= |
c' |
1.5 |
Free |
0 |
Free |
0 |
2.4 |
4 |
|
|
c |
c' |
c= |
h |
1.5 |
Free |
0 |
Free |
0 |
2.4 |
4 |
|
|
Out of plane atom type |
Force constant |
Number of angles |
|
|
|
|
|
|
|
|
|
c' |
36 |
4 |
|
|
|
|
|
|
|
|
|
|
c= |
12.2 |
2 |
|
|
|
|
|
|
|
|
|
zurück / weiter
A. 1 / A.
2 / A. 3 / A.
4 / A. 5 / A.
6 / A. 7