Complexes of Furonewguinone B with a Cu 2+ Ion. A DFT Study
171
Table 3
Relevant quantities for representative complexes of furonewguinone B with a Cu 2+
cation: complex relative energy, molecule-metal ion affinity
(MIA), charge on the Cu ion (both from natural population analysis and Mulliken charge) and Cu atomic spin density. The table considers the ten lowest energy
complexes and, after these, the two lowest energy complexes for each of the binding site/s not included in the ten lowest energy complexes
Complex
Complex relative
energy (kcal/mol)
MIA (kcal/mol)
Charge on Cu (a.u.)
Cu atomic spin
density (Mulliken)
Not corrected
for ZPE
Corrected for
ZPE
Not corrected
for ZPE
Corrected for
ZPE
Natural
Mulliken
d*-β-γ-a-Cu-O25-O30
0.000
0.000
−319.033
−317.074
0.94293
0.578418
−0.000137
d*-β-γ-e-Cu-O25-O30-O12
6.657
5.048
−313.420
−313.100
0.92174
0.335682
0.002460
d*-β-δ-e-Cu-O25-O30-O12
9.425
7.806
−312.138
−311.895
0.92731
0.364715
0.010866
d*-α-δ-e-Cu-O25-O30-O12 10.227
8.252
−309.473
−309.837
0.91836
0.367389
0.001080
d*-β-γ-e-Cu-O25-O30
11.066
9.464
−309.012
−308.684
0.94545
0.474545
0.000549
d*-β-γ-b-Cu-O25-O30-O12 11.824
10.031
−309.337
−309.114
0.95095
0.361051
0.032917
d*-α-δ-b-Cu-O25-O30-O12 12.240
9.793
−308.898
−309.688
0.91968
0.365929
0.001446
d*-β-γ-b-Cu-O25-O30
12.468
10.466
−308.693
−308.679
0.94857
0.533202
0.000638
d*-α-δ-a-Cu-O8-O18
12.508
11.391
−306.723
−306.047
0.94693
0.625115
0.000222
d*-γ-ε-a-Cu-O30
12.754
11.895
−302.903
−302.049
0.94095
0.752014
−0.000001
d*-α-δ-εˆ-a-Cu-O8-O18
14.016
12.844
−302.154
−301.703
0.94733
0.626723
0.000235
d*-β-γ-b-Cu-O25-O30
15.647
13.290
−304.431
−304.858
0.94303
0.479851
0.000558
d-βˆ-γ-ε-a-Cu-O14
22.706
21.184
−294.180
−298.690
0.93319
0.674985
0.000567
d*-β-γ-ε-e-Cu-O25-O12
22.993
20.826
−298.642
−294.888
0.92164
0.139134
0.001116
d-α-δ-εˆ-a-Cu-O14
23.865
22.422
−294.096
−292.126
0.93400
0.686358
0.000630
d*-β-δ-a-Cu-O18-O10
24.167
22.825
−292.305
−296.168
0.95538
0.648891
−0.000156
d*-β-δ-e-Cu-O18-O10-π1
25.252
23.073
−296.929
−296.629
1.00400
0.239105
0.111432
(continued)
171
Table 3
Relevant quantities for representative complexes of furonewguinone B with a Cu 2+
cation: complex relative energy, molecule-metal ion affinity
(MIA), charge on the Cu ion (both from natural population analysis and Mulliken charge) and Cu atomic spin density. The table considers the ten lowest energy
complexes and, after these, the two lowest energy complexes for each of the binding site/s not included in the ten lowest energy complexes
Complex
Complex relative
energy (kcal/mol)
MIA (kcal/mol)
Charge on Cu (a.u.)
Cu atomic spin
density (Mulliken)
Not corrected
for ZPE
Corrected for
ZPE
Not corrected
for ZPE
Corrected for
ZPE
Natural
Mulliken
d*-β-γ-a-Cu-O25-O30
0.000
0.000
−319.033
−317.074
0.94293
0.578418
−0.000137
d*-β-γ-e-Cu-O25-O30-O12
6.657
5.048
−313.420
−313.100
0.92174
0.335682
0.002460
d*-β-δ-e-Cu-O25-O30-O12
9.425
7.806
−312.138
−311.895
0.92731
0.364715
0.010866
d*-α-δ-e-Cu-O25-O30-O12 10.227
8.252
−309.473
−309.837
0.91836
0.367389
0.001080
d*-β-γ-e-Cu-O25-O30
11.066
9.464
−309.012
−308.684
0.94545
0.474545
0.000549
d*-β-γ-b-Cu-O25-O30-O12 11.824
10.031
−309.337
−309.114
0.95095
0.361051
0.032917
d*-α-δ-b-Cu-O25-O30-O12 12.240
9.793
−308.898
−309.688
0.91968
0.365929
0.001446
d*-β-γ-b-Cu-O25-O30
12.468
10.466
−308.693
−308.679
0.94857
0.533202
0.000638
d*-α-δ-a-Cu-O8-O18
12.508
11.391
−306.723
−306.047
0.94693
0.625115
0.000222
d*-γ-ε-a-Cu-O30
12.754
11.895
−302.903
−302.049
0.94095
0.752014
−0.000001
d*-α-δ-εˆ-a-Cu-O8-O18
14.016
12.844
−302.154
−301.703
0.94733
0.626723
0.000235
d*-β-γ-b-Cu-O25-O30
15.647
13.290
−304.431
−304.858
0.94303
0.479851
0.000558
d-βˆ-γ-ε-a-Cu-O14
22.706
21.184
−294.180
−298.690
0.93319
0.674985
0.000567
d*-β-γ-ε-e-Cu-O25-O12
22.993
20.826
−298.642
−294.888
0.92164
0.139134
0.001116
d-α-δ-εˆ-a-Cu-O14
23.865
22.422
−294.096
−292.126
0.93400
0.686358
0.000630
d*-β-δ-a-Cu-O18-O10
24.167
22.825
−292.305
−296.168
0.95538
0.648891
−0.000156
d*-β-δ-e-Cu-O18-O10-π1
25.252
23.073
−296.929
−296.629
1.00400
0.239105
0.111432
(continued)