GENERAL INFO

Title: EM_6b(AE)_TI1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113891
Program: TURBOMOLE 7.8.1
Author: Aragay, Gemma: Ballester, Pablo
Formula: C146H113N17O2
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 C2 1.396439
C1 N5 1.386707
C1 C6 1.530463
C2 H7 1.096029
C2 C3 1.427747
C3 H8 1.095877
C3 C4 1.396474
C4 C9 1.529703
C4 N5 1.386212
N5 H206 1.033405
C6 C82 1.554115
C6 C17 1.528279
C6 C32 1.553111
C9 C36 1.553956
C9 C10 1.529149
C9 C33 1.553941
C10 N14 1.387680
C10 C11 1.396336
C11 H15 1.095679
C11 C12 1.426130
C12 H16 1.095794
C12 C13 1.396316
C13 C29 1.529020
C13 N14 1.388264
N14 H207 1.033199
C17 C18 1.396673
C17 N21 1.387532
C18 H22 1.095692
C18 C19 1.426260
C19 C20 1.396183
C19 H23 1.095875
C20 N21 1.386927
C20 C31 1.529136
N21 H208 1.033175
C24 N28 1.387339
C24 C25 1.396468
C24 C29 1.530103
C25 H30 1.095894
C25 C26 1.426951
C26 C27 1.396325
C26 H231 1.095746
C27 N28 1.386766
C27 C31 1.528733
N28 H209 1.033198
C29 C92 1.553865
C29 C34 1.553203
C31 C46 1.551635
C31 C229 1.553649
C32 H211 1.109504
C32 H210 1.109567
C32 H233 1.110237
C33 H213 1.109452
C33 H234 1.110213
C33 H212 1.109563
C34 H214 1.109425
C34 H215 1.109686
C34 H235 1.110282
C35 C36 1.414655
C35 H41 1.102175
C35 C40 1.399431
C36 C37 1.411482
C37 C38 1.404187
C37 H42 1.101803
C38 C39 1.417570
C38 H43 1.102406
C39 N56 1.400254
C39 C40 1.417899
C40 H44 1.101866
C45 C50 1.399416
C45 H51 1.102942
C45 C46 1.415212
C46 C47 1.411539
C47 C48 1.401411
C47 H52 1.101003
C48 H53 1.101736
C48 C49 1.415972
C49 N54 1.401115
C49 C50 1.420689
C50 H55 1.102268
N54 C58 1.293078
N56 C57 1.292881
C57 H241 1.119384
C57 C70 1.469442
C58 H242 1.118901
C58 C61 1.467401
C59 H65 1.101688
C59 C64 1.427055
C59 C60 1.394757
C60 C61 1.419663
C60 H66 1.101596
C61 C62 1.417300
C62 C63 1.397286
C62 H67 1.103719
C63 H68 1.101124
C63 C64 1.423681
C64 C80 1.424278
C69 C74 1.399392
C69 C70 1.416826
C69 H75 1.103948
C70 C71 1.418000
C71 H76 1.100742
C71 C72 1.392889
C72 C73 1.425300
C72 H77 1.099976
C73 C78 1.426818
C73 C74 1.421599
C74 H79 1.101480
C78 C182 1.234447
C80 C180 1.235296
C81 C82 1.410979
C81 H87 1.100974
C81 C86 1.404329
C82 C83 1.415804
C83 C84 1.399416
C83 H88 1.102655
C84 C85 1.418823
C84 H89 1.101805
C85 N102 1.400129
C85 C86 1.417186
C86 H90 1.102436
C91 C96 1.400140
C91 H97 1.102621
C91 C92 1.415136
C92 C93 1.411228
C93 H98 1.101557
C93 C94 1.403209
C94 H99 1.102330
C94 C95 1.417941
C95 C96 1.418560
C95 N100 1.400813
C96 H101 1.101889
N100 C104 1.293322
N102 C103 1.293249
C103 C116 1.468423
C103 H243 1.119012
C104 C107 1.467063
C104 H244 1.118455
C105 H111 1.101103
C105 C110 1.422357
C105 C106 1.397731
C106 H112 1.103750
C106 C107 1.416468
C107 C108 1.419402
C108 H113 1.101654
C108 C109 1.393237
C109 C110 1.426817
C109 H114 1.101615
C110 C126 1.423018
C115 H121 1.104083
C115 C116 1.417398
C115 C120 1.399160
C116 C117 1.418763
C117 H122 1.101129
C117 C118 1.392724
C118 C119 1.426273
C118 H123 1.100124
C119 C124 1.424029
C119 C120 1.422854
C120 H125 1.101416
C124 C202 1.234796
C126 C204 1.234561
C127 C132 1.529549
C127 C128 1.395953
C127 N131 1.387623
C128 H133 1.095687
C128 C129 1.425851
C129 H134 1.095662
C129 C130 1.396618
C130 N131 1.388726
C130 C135 1.529425
N131 H216 1.033210
C132 C184 1.551006
C132 C158 1.554672
C132 C143 1.527955
C135 C162 1.554008
C135 C136 1.529973
C135 C159 1.554775
C136 C137 1.396358
C136 N140 1.389080
C137 H141 1.095525
C137 C138 1.425369
C138 C139 1.396264
C138 H142 1.095494
C139 C155 1.529107
C139 N140 1.388621
N140 H217 1.033730
C143 N147 1.386405
C143 C144 1.396364
C144 H148 1.095743
C144 C145 1.426376
C145 H149 1.095803
C145 C146 1.396274
C146 C157 1.528270
C146 N147 1.387181
N147 H218 1.033756
C150 C151 1.396201
C150 C155 1.529519
C150 N154 1.387227
C151 H156 1.095697
C151 C152 1.426300
C152 H219 1.095770
C152 C153 1.396346
C153 C157 1.528657
C153 N154 1.388020
N154 H220 1.033501
C155 C194 1.552182
C155 C160 1.555046
C157 C172 1.552210
C157 C205 1.553800
C158 H236 1.109971
C158 H222 1.109357
C158 H221 1.109547
C159 H223 1.109357
C159 H237 1.110130
C159 H224 1.109491
C160 H238 1.110059
C160 H225 1.109417
C160 H226 1.109355
C161 C162 1.412690
C161 H167 1.101464
C161 C166 1.400471
C162 C163 1.414059
C163 C164 1.402230
C163 H168 1.102687
C164 H169 1.101793
C164 C165 1.421810
C165 C182 1.428436
C165 C166 1.420598
C166 H170 1.101334
C171 C172 1.414779
C171 H177 1.102269
C171 C176 1.401053
C172 C173 1.412744
C173 H178 1.100849
C173 C174 1.399799
C174 H179 1.101140
C174 C175 1.421285
C175 C180 1.426075
C175 C176 1.422252
C176 H181 1.101604
C183 H189 1.101639
C183 C188 1.400509
C183 C184 1.412915
C184 C185 1.413232
C185 C186 1.399099
C185 H190 1.101726
C186 H191 1.101468
C186 C187 1.421215
C187 C204 1.425359
C187 C188 1.420548
C188 H192 1.101555
C193 C198 1.398359
C193 H199 1.102290
C193 C194 1.414364
C194 C195 1.411801
C195 H200 1.101990
C195 C196 1.401679
C196 C197 1.420479
C196 H201 1.101456
C197 C198 1.421552
C197 C202 1.425927
C198 H203 1.101872
C205 H227 1.109472
C205 H239 1.110016
C205 H228 1.109628
C229 H230 1.109470
C229 H232 1.109615
C229 H240 1.110156
N245 N249 1.358687
N245 N246 1.301987
N246 C247 1.375889
C247 C257 1.458993
C247 C248 1.399574
C248 H250 1.095552
C248 N249 1.359675
N249 C251 1.459710
C251 H253 1.110528
C251 C265 1.545587
C251 H252 1.108807
N254 O260 1.322187
N254 C255 1.367749
N254 C259 1.368305
C255 H261 1.099027
C255 C256 1.389975
C256 H262 1.101062
C256 C257 1.412760
C257 C258 1.413803
C258 C259 1.385705
C258 H263 1.099231
C259 H264 1.098992
C265 H267 1.112736
C265 C274 1.508716
C265 H266 1.110709
O268 N269 1.320169
N269 C277 1.365860
N269 C270 1.368027
C270 H271 1.099089
C270 C272 1.389024
C272 C274 1.411334
C272 H273 1.101180
C274 C275 1.408252
C275 H276 1.102264
C275 C277 1.392754
C277 H278 1.099205

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -24.131366 25.183279 1.051914
y 8.681242 -9.316192 -0.634949
z -5.873737 5.947533 0.073796
μ [Debye] 3.1287

Quadrupole moment

NUC ELEC TOTAL
xx 213771.883072 -214600.253086 -828.370013
yy 32449.408083 -33166.450595 -717.042512
zz 35284.918069 -35969.127481 -684.209412
xy 2117.395319 -2120.816067 -3.420748
xz -781.055226 783.893239 2.838013
yz -214.222737 210.563766 -3.658970
1/3 trace -743.207312
Anisotropy 131.249700

Orbitals specifications

Serial 1
Label a
Occupied orbitals 562
Secondary orbitals 1974
Number of basis functions 2536

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -6707.839084968 Eh


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