GENERAL INFO

Title: IP_Cl_N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69788
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 1.552185
C1 C58 1.539052
C1 C39 1.519107
C1 C2 1.520389
C2 N6 1.384130
C2 C3 1.395212
C3 H18 1.094415
C3 C4 1.431449
C4 H19 1.094691
C4 C5 1.393298
C5 N6 1.384810
C5 C14 1.520367
N6 H33 1.028078
C7 C15 1.543321
C7 C42 1.517477
C7 C64 1.545590
C7 C8 1.520520
C8 C9 1.393325
C8 N12 1.385106
C9 H20 1.094597
C9 C10 1.431364
C10 H21 1.094448
C10 C11 1.395045
C11 C13 1.520136
C11 N12 1.384117
N12 H32 1.028065
C13 C79 1.552555
C13 C34 1.518849
C13 C61 1.538948
C14 C16 1.545369
C14 C37 1.517287
C14 C17 1.543376
C15 C24 1.408349
C15 C28 1.410921
C16 H22 1.106412
C16 H67 1.107212
C16 H23 1.106273
C17 C51 1.411158
C17 C50 1.408448
C24 C25 1.401893
C24 H29 1.100374
C25 C26 1.410787
C25 H170 1.100539
C26 C69 1.462109
C26 C27 1.411877
C27 C28 1.395257
C27 H30 1.099071
C28 H31 1.099463
C34 N38 1.385600
C34 C35 1.394868
C35 H44 1.094231
C35 C36 1.429733
C36 H45 1.094507
C36 C37 1.393190
C37 N38 1.385738
N38 H46 1.029274
C39 C40 1.394789
C39 N43 1.385730
C40 H47 1.094260
C40 C41 1.429509
C41 C42 1.393072
C41 H48 1.094427
C42 N43 1.386000
N43 H49 1.029269
C50 C54 1.401748
C50 H55 1.100101
C51 C52 1.395343
C51 H56 1.099487
C52 C53 1.411938
C52 H57 1.099078
C53 C70 1.462035
C53 C54 1.410959
C54 H171 1.100394
C58 H60 1.107227
C58 H68 1.106964
C58 H59 1.106915
C61 H71 1.107063
C61 H62 1.107009
C61 H63 1.107208
C64 H66 1.106506
C64 H65 1.106361
C64 H72 1.107246
C69 N74 1.375084
C69 C159 1.398073
C70 N75 1.375087
C70 C158 1.397843
N74 N76 1.305794
N75 N77 1.306073
N76 N155 1.367494
N77 N154 1.367709
C78 H82 1.108253
C78 H80 1.108802
C78 H81 1.106626
C79 H84 1.106807
C79 H85 1.108360
C79 H83 1.108800
C86 C162 1.557329
C86 C124 1.522969
C86 C87 1.521846
C86 C143 1.539342
C87 N91 1.382328
C87 C88 1.399958
C88 H103 1.094773
C88 C89 1.431787
C89 C90 1.396630
C89 H104 1.094589
C90 C99 1.519487
C90 N91 1.382935
N91 H118 1.043781
C92 C100 1.546523
C92 C93 1.519666
C92 C149 1.544135
C92 C127 1.523850
C93 N97 1.382950
C93 C94 1.396710
C94 C95 1.431536
C94 H105 1.094639
C95 H106 1.094711
C95 C96 1.400077
C96 C98 1.522119
C96 N97 1.382511
N97 H117 1.043839
C98 C146 1.539405
C98 C163 1.557216
C98 C119 1.523095
C99 C101 1.544306
C99 C102 1.546491
C99 C122 1.523893
C100 C113 1.406954
C100 C109 1.409790
C101 H152 1.108203
C101 H108 1.105908
C101 H107 1.106080
C102 C136 1.407103
C102 C135 1.409531
C109 H114 1.099557
C109 C110 1.392870
C110 C111 1.405816
C110 H172 1.097424
C111 C112 1.402967
C111 N154 1.421625
C112 C113 1.403664
C112 H115 1.098506
C113 H116 1.099493
C119 C120 1.400663
C119 N123 1.381694
C120 H129 1.094733
C120 C121 1.433146
C121 C122 1.395731
C121 H130 1.094645
C122 N123 1.383107
N123 H131 1.043078
C124 N128 1.381774
C124 C125 1.400496
C125 C126 1.433098
C125 H132 1.094803
C126 H133 1.094744
C126 C127 1.395609
C127 N128 1.383202
N128 H134 1.042855
C135 H140 1.099749
C135 C139 1.392970
C136 C137 1.403675
C136 H141 1.099277
C137 C138 1.402713
C137 H142 1.098985
C138 N155 1.421723
C138 C139 1.405835
C139 H173 1.097503
C143 H144 1.107789
C143 H145 1.106703
C143 H153 1.106701
C146 H147 1.107667
C146 H156 1.106590
C146 H148 1.106591
C149 H151 1.105837
C149 H157 1.108071
C149 H150 1.106057
N154 C158 1.367961
N155 C159 1.368506
C158 H160 1.092385
C159 H161 1.092563
C162 H164 1.108318
C162 H165 1.108739
C162 H166 1.108655
C163 H169 1.108834
C163 H167 1.108314
C163 H168 1.108710
C174 H191 1.098768
C174 C175 1.402051
C174 C179 1.402056
C175 C176 1.397965
C175 C181 1.510965
C176 N177 1.371289
C176 H192 1.094656
N177 O188 1.315503
N177 C178 1.371283
C178 C179 1.397798
C178 H193 1.094233
C179 C180 1.510892
C180 N184 1.363337
C180 O183 1.239018
C181 O182 1.238916
C181 N186 1.363489
N184 H189 1.033762
N184 C185 1.449117
C185 H195 1.108721
C185 H196 1.111540
C185 H194 1.106105
N186 H190 1.033777
N186 C187 1.449143
C187 H199 1.108643
C187 H197 1.111558
C187 H198 1.106142
N200 C203 1.522145
N200 C201 1.528072
N200 C202 1.527159
N200 C204 1.522600
C201 C206 1.516554
C201 H216 1.104063
C201 H205 1.105699
C202 H208 1.105567
C202 H207 1.104546
C202 C209 1.516869
C203 H211 1.106095
C203 H212 1.106377
C203 C210 1.517907
C204 H214 1.105969
C204 C213 1.517396
C204 H215 1.106001
C206 H219 1.107126
C206 H217 1.103708
C206 H218 1.107456
C209 H222 1.107361
C209 H221 1.107149
C209 H220 1.103317
C210 H225 1.107361
C210 H223 1.107652
C210 H224 1.107190
C213 H227 1.107243
C213 H228 1.107294
C213 H226 1.107636

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -1294.081278 1294.517819 0.436541
y 9564.315515 -9551.223910 13.091605
z 5996.525338 -5995.440201 1.085137
μ [Debye] 33.4081

Quadrupole moment

NUC ELEC TOTAL
xx 20317.860952 -20851.640655 -533.779704
yy 231966.413377 -232144.733524 -178.320147
zz 60156.655247 -60669.857388 -513.202141
xy -10703.232541 10690.359835 -12.872706
xz -10921.107627 10926.112139 5.004512
yz 75957.655048 -75849.089569 108.565479
1/3 trace -408.433997
Anisotropy 394.198029

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 -5430.654764679 Eh
Empirical dispersive energy correction -0.702287470


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