GENERAL INFO

Title: Complex_DABCO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101787
Program:
Author: Ballester, Pablo
Formula: C86H84N10O17
Calculation type: Geometry optimization
Method(s): DFT (b-p, ri-j, gridsize:m3)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge -0
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
C1 O15 1.388134
C1 C6 1.411782
C1 C2 1.399985
C2 H16 1.095857
C2 C3 1.400094
C3 C4 1.409700
C3 O17 1.392098
C4 C7 1.524888
C4 C5 1.406653
C5 C6 1.405713
C5 H18 1.099170
C6 C19 1.528336
C7 C14 1.535381
C7 H20 1.105823
C7 C8 1.526129
C8 C13 1.409705
C8 C9 1.404383
C9 H28 1.098934
C9 C10 1.406259
C10 C21 1.528300
C10 C11 1.414349
C11 C12 1.401870
C11 O22 1.391094
C12 C13 1.400086
C12 H23 1.096525
C13 O24 1.392976
C14 H25 1.108002
C14 H27 1.107901
C14 H26 1.108422
O15 C73 1.378697
O17 C87 1.377713
C19 C30 1.535815
C19 C48 1.525018
C19 H29 1.106111
C21 C31 1.535907
C21 H32 1.105629
C21 C44 1.525605
O22 C82 1.386050
O24 C88 1.377173
C30 H34 1.108681
C30 H35 1.107722
C30 H33 1.107915
C31 H37 1.107849
C31 H36 1.109087
C31 H38 1.107912
C39 C40 1.403768
C39 C44 1.409807
C39 O53 1.391511
C40 H54 1.096183
C40 C41 1.401857
C41 C42 1.413832
C41 O55 1.389780
C42 C43 1.407192
C42 C45 1.526083
C43 H56 1.099606
C43 C44 1.406356
C45 C46 1.523790
C45 C52 1.536086
C45 H57 1.105735
C46 C51 1.411963
C46 C47 1.406226
C47 H64 1.099410
C47 C48 1.406893
C48 C49 1.410003
C49 O58 1.395953
C49 C50 1.400047
C50 H59 1.095694
C50 C51 1.399866
C51 O60 1.389828
C52 H62 1.108783
C52 H63 1.107754
C52 H61 1.107921
O53 C81 1.383035
O55 C90 1.382469
O58 C72 1.382164
O60 C91 1.384965
N65 C70 1.419732
N65 C66 1.365740
N65 H75 1.032346
C66 O76 1.245552
C66 C159 1.513086
C67 C77 1.518526
C67 O157 1.251480
C67 N68 1.355013
N68 H160 1.054038
N68 C69 1.402222
C69 C70 1.424824
C69 C74 1.412874
C70 C71 1.408091
C71 H131 1.098381
C71 C72 1.397299
C72 C73 1.412666
C73 C74 1.398425
C74 H132 1.094269
C77 H197 1.107825
C77 H158 1.105648
C77 H196 1.107422
C78 C83 1.416542
C78 C79 1.429132
C78 N180 1.421159
C79 N183 1.398315
C79 C80 1.407831
C80 C81 1.389979
C80 H133 1.092277
C81 C82 1.409308
C82 C83 1.402123
C83 H134 1.098621
C84 N167 1.406248
C84 C85 1.419035
C84 C89 1.408876
C85 C86 1.408565
C85 N164 1.420617
C86 C87 1.397725
C86 H135 1.097271
C87 C88 1.415360
C88 C89 1.398771
C89 H136 1.095822
C90 C125 1.403770
C90 C91 1.427024
C91 C128 1.406718
N92 C94 1.305452
N92 C126 1.398509
N93 C127 1.407069
N93 C94 1.428349
N93 C95 1.400149
C94 C96 1.505833
C95 C98 1.536670
C95 O97 1.230582
C96 C100 1.535461
C96 C99 1.536675
C96 C102 1.554851
C98 C99 1.539683
C98 C101 1.535831
C98 C103 1.556324
C99 H109 1.110687
C99 H110 1.111270
C100 H113 1.108514
C100 H111 1.107722
C100 H112 1.105789
C101 H115 1.101490
C101 H114 1.108506
C101 H116 1.108395
C102 H117 1.112875
C102 C104 1.539655
C102 H118 1.106585
C103 H120 1.112662
C103 C104 1.543001
C103 H119 1.106061
C104 C105 1.565687
C104 C108 1.544820
C105 O106 1.249474
C105 O107 1.287293
C108 H123 1.108748
C108 H122 1.108340
C108 H124 1.110168
H121 N137 1.168059
C125 C126 1.404274
C125 H129 1.099656
C126 C127 1.423110
C127 C128 1.398914
C128 H130 1.094772
N137 C138 1.494710
N137 C143 1.492956
N137 C142 1.493356
C138 H146 1.107427
C138 H145 1.106145
C138 C139 1.552114
C139 H156 1.105600
C139 H155 1.105801
C139 N140 1.467365
N140 C144 1.466951
N140 C141 1.467563
C141 C142 1.557199
C141 H148 1.105500
C141 H147 1.106383
C142 H149 1.106591
C142 H150 1.103605
C143 H152 1.107445
C143 C144 1.559144
C143 H151 1.106554
C144 H153 1.105187
C144 H154 1.106565
C159 H162 1.103984
C159 H161 1.106817
C159 H163 1.107736
N164 C165 1.365359
N164 H168 1.049493
C165 C175 1.517284
C165 O169 1.246041
C166 C170 1.522017
C166 O171 1.245628
C166 N167 1.359916
N167 H176 1.053197
C170 H174 1.107234
C170 H173 1.105675
C170 H172 1.107545
C175 H179 1.105431
C175 H178 1.105122
C175 H177 1.109211
N180 C181 1.372141
N180 H184 1.040306
C181 C191 1.516169
C181 O185 1.242205
C182 C186 1.513278
C182 N183 1.378187
C182 O187 1.238819
N183 H192 1.047109
C186 H190 1.107220
C186 H189 1.106157
C186 H188 1.110592
C191 H195 1.104430
C191 H194 1.103153
C191 H193 1.110120

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -348.408868 348.444448 0.035580
y -4826.268653 4826.387778 0.119125
z 10278.860500 -10275.858985 3.001514
μ [Debye] 7.6356

Quadrupole moment

NUC ELEC TOTAL
xx 29141.832230 -29626.373886 -484.541655
yy 58318.176496 -58820.087950 -501.911455
zz 163492.677628 -163884.281537 -391.603909
xy 4353.372122 -4356.645439 -3.273317
xz -7023.108433 7029.688474 6.580041
yz -65625.077065 65574.994222 -50.082844
1/3 trace -459.352340
Anisotropy 135.056851

Orbitals specifications

Serial 1
Label a
Occupied orbitals 403
Secondary orbitals 1599
Number of basis functions 2002

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -5151.430752756 Eh


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