GENERAL INFO

Title: IP_Cl_C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69789
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C97H109ClN18O3
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 C78 1.551814
C1 C39 1.519341
C1 C58 1.539133
C1 C2 1.520371
C2 C3 1.395103
C2 N6 1.384170
C3 H18 1.094459
C3 C4 1.431429
C4 H19 1.094669
C4 C5 1.393349
C5 C14 1.521626
C5 N6 1.385729
N6 H33 1.027906
C7 C15 1.543523
C7 C42 1.517147
C7 C64 1.545038
C7 C8 1.521153
C8 C9 1.393305
C8 N12 1.385724
C9 H20 1.094559
C9 C10 1.431300
C10 C11 1.395026
C10 H21 1.094432
C11 C13 1.520145
C11 N12 1.384112
N12 H32 1.027982
C13 C79 1.552027
C13 C34 1.518877
C13 C61 1.539032
C14 C17 1.543429
C14 C16 1.544799
C14 C37 1.516700
C15 C24 1.407104
C15 C28 1.411500
C16 H22 1.106155
C16 H67 1.107062
C16 H23 1.106232
C17 C50 1.407227
C17 C51 1.411575
C24 H29 1.100121
C24 C25 1.402923
C25 H170 1.101183
C25 C26 1.403519
C26 N69 1.422503
C26 C27 1.405631
C27 C28 1.395410
C27 H30 1.097488
C28 H31 1.099634
C34 C35 1.394477
C34 N38 1.385767
C35 H44 1.094212
C35 C36 1.429545
C36 H45 1.094345
C36 C37 1.393229
C37 N38 1.386599
N38 H46 1.028832
C39 C40 1.394520
C39 N43 1.385849
C40 C41 1.429426
C40 H47 1.094124
C41 H48 1.094410
C41 C42 1.393206
C42 N43 1.386715
N43 H49 1.029190
C50 C54 1.403199
C50 H55 1.099939
C51 C52 1.395042
C51 H56 1.099811
C52 C53 1.405601
C52 H57 1.097584
C53 N70 1.422406
C53 C54 1.403182
C54 H171 1.101594
C58 H68 1.107115
C58 H59 1.106877
C58 H60 1.107161
C61 H71 1.107094
C61 H62 1.106869
C61 H63 1.107255
C64 H66 1.106364
C64 H65 1.106177
C64 H72 1.107123
N69 N74 1.355763
N69 C159 1.367684
N70 N75 1.355784
N70 C158 1.367776
N74 N76 1.309656
N75 N77 1.309521
N76 C155 1.378804
N77 C154 1.378507
C78 H81 1.106530
C78 H82 1.108331
C78 H80 1.108816
C79 H85 1.108473
C79 H84 1.106624
C79 H83 1.108702
C86 C162 1.557259
C86 C124 1.523261
C86 C87 1.521984
C86 C143 1.539289
C87 C88 1.400391
C87 N91 1.381937
C88 H103 1.094786
C88 C89 1.432055
C89 C90 1.396645
C89 H104 1.094730
C90 C99 1.520076
C90 N91 1.382198
N91 H118 1.044356
C92 C100 1.546167
C92 C93 1.519966
C92 C149 1.544143
C92 C127 1.523215
C93 C94 1.396617
C93 N97 1.382329
C94 C95 1.432096
C94 H105 1.094701
C95 C96 1.400318
C95 H106 1.094910
C96 N97 1.382021
C96 C98 1.521900
N97 H117 1.044454
C98 C163 1.557195
C98 C146 1.539264
C98 C119 1.523089
C99 C101 1.544369
C99 C102 1.546491
C99 C122 1.523129
C100 C113 1.407813
C100 C109 1.408789
C101 H152 1.108451
C101 H108 1.106137
C101 H107 1.105902
C102 C136 1.407838
C102 C135 1.409108
C109 H114 1.099572
C109 C110 1.393364
C110 C111 1.411644
C110 H172 1.099007
C111 C112 1.409509
C111 C154 1.464871
C112 C113 1.402130
C112 H115 1.100672
C113 H116 1.100109
C119 C120 1.400800
C119 N123 1.381514
C120 H129 1.094815
C120 C121 1.433228
C121 C122 1.395847
C121 H130 1.094721
C122 N123 1.382570
N123 H131 1.043581
C124 N128 1.381448
C124 C125 1.400556
C125 C126 1.433038
C125 H132 1.094775
C126 H133 1.094861
C126 C127 1.395797
C127 N128 1.382943
N128 H134 1.043652
C135 H140 1.099566
C135 C139 1.393498
C136 H141 1.099895
C136 C137 1.402286
C137 C138 1.409632
C137 H142 1.100487
C138 C155 1.465165
C138 C139 1.411798
C139 H173 1.098985
C143 H144 1.107819
C143 H145 1.106659
C143 H153 1.106686
C146 H147 1.107688
C146 H156 1.106719
C146 H148 1.106608
C149 H151 1.105952
C149 H157 1.108319
C149 H150 1.106075
C154 C158 1.396314
C155 C159 1.396316
C158 H160 1.092059
C159 H161 1.091870
C162 H164 1.108376
C162 H165 1.108952
C162 H166 1.108749
C163 H167 1.108301
C163 H169 1.108855
C163 H168 1.109032
C174 H191 1.098373
C174 C175 1.403046
C174 C179 1.403027
C175 C176 1.398030
C175 C181 1.513281
C176 N177 1.371533
C176 H192 1.094073
N177 O188 1.317809
N177 C178 1.371396
C178 C179 1.397909
C178 H193 1.094005
C179 C180 1.512878
C180 O183 1.242458
C180 N184 1.356923
C181 O182 1.242358
C181 N186 1.356693
N184 H189 1.041320
N184 C185 1.449380
C185 H195 1.109941
C185 H196 1.110317
C185 H194 1.105817
N186 H190 1.041644
N186 C187 1.449224
C187 H198 1.105788
C187 H197 1.110125
C187 H199 1.109968
N200 C203 1.522201
N200 C201 1.528450
N200 C204 1.522719
N200 C202 1.527697
C201 C206 1.516448
C201 H216 1.104151
C201 H205 1.105624
C202 H207 1.104682
C202 C209 1.516630
C202 H208 1.105743
C203 H211 1.106198
C203 H212 1.106059
C203 C210 1.517996
C204 H214 1.106093
C204 C213 1.517086
C204 H215 1.106117
C206 H217 1.103766
C206 H218 1.107417
C206 H219 1.107538
C209 H222 1.107455
C209 H221 1.107133
C209 H220 1.103298
C210 H225 1.107425
C210 H223 1.107684
C210 H224 1.107210
C213 H227 1.107536
C213 H228 1.107496
C213 H226 1.107649

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -1293.718608 1294.085053 0.366445
y 9550.892897 -9540.831236 10.061661
z 5998.487468 -5997.676626 0.810842
μ [Debye] 25.6740

Quadrupole moment

NUC ELEC TOTAL
xx 20387.155842 -20920.712526 -533.556684
yy 230626.869080 -230865.221559 -238.352479
zz 60231.284687 -60746.024011 -514.739324
xy -10770.644624 10761.774886 -8.869737
xz -11011.804481 11016.178808 4.374327
yz 75632.106868 -75547.711859 84.395009
1/3 trace -428.882829
Anisotropy 321.878278

Orbitals specifications

Serial 1
Label a
Occupied orbitals 429
Secondary orbitals 1786
Number of basis functions 2215

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -5430.662242558 Eh
Empirical dispersive energy correction -0.702484937


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