GENERAL INFO

Title: Anionic_Cl_C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69781
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C89H89ClN17O3
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 -1
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
C1 C78 1.551628
C1 C39 1.519125
C1 C58 1.539093
C1 C2 1.520349
C2 C3 1.395427
C2 N6 1.383613
C3 H18 1.094505
C3 C4 1.431596
C4 C5 1.393503
C4 H19 1.094769
C5 N6 1.385037
C5 C14 1.521612
N6 H33 1.029137
C7 C15 1.543649
C7 C42 1.516987
C7 C64 1.544750
C7 C8 1.521460
C8 C9 1.393472
C8 N12 1.385202
C9 H20 1.094660
C9 C10 1.431471
C10 H21 1.094507
C10 C11 1.395312
C11 C13 1.520236
C11 N12 1.383614
N12 H32 1.029109
C13 C79 1.551730
C13 C34 1.518883
C13 C61 1.539098
C14 C17 1.543479
C14 C37 1.516682
C14 C16 1.544597
C15 C24 1.406943
C15 C28 1.411345
C16 H22 1.106234
C16 H23 1.106330
C16 H67 1.107301
C17 C50 1.406976
C17 C51 1.411431
C24 C25 1.403233
C24 H29 1.100112
C25 C26 1.403569
C25 H170 1.101702
C26 N69 1.420222
C26 C27 1.405886
C27 H30 1.097404
C27 C28 1.395048
C28 H31 1.099663
C34 C35 1.394734
C34 N38 1.385534
C35 H44 1.094272
C35 C36 1.429457
C36 H45 1.094432
C36 C37 1.393359
C37 N38 1.386238
N38 H46 1.030358
C39 C40 1.394709
C39 N43 1.385511
C40 C41 1.429396
C40 H47 1.094202
C41 H48 1.094475
C41 C42 1.393325
C42 N43 1.386338
N43 H49 1.030518
C50 H55 1.099979
C50 C54 1.403421
C51 C52 1.394927
C51 H56 1.099808
C52 H57 1.097570
C52 C53 1.405821
C53 N70 1.420243
C53 C54 1.403218
C54 H171 1.102024
C58 H68 1.107177
C58 H59 1.107029
C58 H60 1.107235
C61 H71 1.107172
C61 H63 1.107355
C61 H62 1.107053
C64 H72 1.107357
C64 H65 1.106265
C64 H66 1.106483
N69 N74 1.356464
N69 C159 1.368657
N70 N75 1.356428
N70 C158 1.368818
N74 N76 1.309673
N75 N77 1.309619
N76 C155 1.380302
N77 C154 1.379822
C78 H82 1.108279
C78 H81 1.106319
C78 H80 1.108728
C79 H85 1.108414
C79 H84 1.106360
C79 H83 1.108610
C86 C162 1.556365
C86 C124 1.522443
C86 C87 1.520500
C86 C143 1.538734
C87 C88 1.397627
C87 N91 1.380725
C88 H103 1.094858
C88 C89 1.431079
C89 H104 1.095071
C89 C90 1.395933
C90 C99 1.518641
C90 N91 1.380933
N91 H118 1.040479
C92 C100 1.546980
C92 C93 1.518644
C92 C149 1.544641
C92 C127 1.523233
C93 C94 1.395576
C93 N97 1.381138
C94 C95 1.431181
C94 H105 1.095032
C95 C96 1.397432
C95 H106 1.094892
C96 N97 1.380734
C96 C98 1.520414
N97 H117 1.040363
C98 C119 1.522196
C98 C163 1.556264
C98 C146 1.538782
C99 C102 1.547251
C99 C101 1.544791
C99 C122 1.523290
C100 C113 1.408872
C100 C109 1.409489
C101 H107 1.106583
C101 H152 1.107709
C101 H108 1.106735
C102 C135 1.410097
C102 C136 1.408618
C109 H114 1.099562
C109 C110 1.393880
C110 H172 1.099321
C110 C111 1.411758
C111 C154 1.463526
C111 C112 1.409420
C112 C113 1.400991
C112 H115 1.101133
C113 H116 1.099750
C119 C120 1.397970
C119 N123 1.380191
C120 H129 1.094936
C120 C121 1.432205
C121 H130 1.095152
C121 C122 1.395655
C122 N123 1.381240
N123 H131 1.039663
C124 C125 1.397793
C124 N128 1.380250
C125 C126 1.432089
C125 H132 1.094894
C126 C127 1.395600
C126 H133 1.095172
C127 N128 1.381579
N128 H134 1.039603
C135 H140 1.099613
C135 C139 1.393667
C136 H141 1.099585
C136 C137 1.401466
C137 C138 1.409533
C137 H142 1.100826
C138 C155 1.463784
C138 C139 1.411948
C139 H173 1.099264
C143 H145 1.107465
C143 H144 1.107617
C143 H153 1.107592
C146 H147 1.107492
C146 H156 1.107643
C146 H148 1.107423
C149 H157 1.107728
C149 H151 1.106647
C149 H150 1.106730
C154 C158 1.396799
C155 C159 1.396701
C158 H160 1.091979
C159 H161 1.091794
C162 H164 1.109317
C162 H165 1.109368
C162 H166 1.109676
C163 H168 1.109466
C163 H167 1.109192
C163 H169 1.109752
C174 C175 1.403199
C174 C179 1.402982
C174 H191 1.099042
C175 C176 1.398472
C175 C181 1.514116
C176 N177 1.370719
C176 H192 1.093960
N177 O188 1.322874
N177 C178 1.370479
C178 H193 1.093830
C178 C179 1.398155
C179 C180 1.513594
C180 O183 1.243703
C180 N184 1.354492
C181 N186 1.354239
C181 O182 1.243759
N184 H189 1.041532
N184 C185 1.449814
C185 H196 1.110178
C185 H194 1.105545
C185 H195 1.109468
N186 H190 1.041621
N186 C187 1.449701
C187 H198 1.105520
C187 H197 1.110073
C187 H199 1.109353

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x -1227.254857 1228.702154 1.447296
y 7350.357075 -7364.357807 -14.000732
z 5381.343293 -5388.594724 -7.251431
μ [Debye] 40.2446

Quadrupole moment

NUC ELEC TOTAL
xx 19698.535693 -20211.539277 -513.003584
yy 163258.497208 -164145.977575 -887.480367
zz 54580.493002 -55139.076290 -558.583287
xy -8908.568300 8922.743348 14.175048
xz -10409.382205 10422.108716 12.726511
yz 57124.980028 -57242.504841 -117.524813
1/3 trace -653.022413
Anisotropy 409.593411

Orbitals specifications

Serial 1
Label a
Occupied orbitals 392
Secondary orbitals 1597
Number of basis functions 1989

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -5059.320251750 Eh
Empirical dispersive energy correction -0.608100327


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