GENERAL INFO

Title: OI_8a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99950
Program:
Author: Aragay, Gemma
Formula: C141H115N21O2
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 H101 1.106161
C1 N5 1.287129
C1 C205 1.462603
C2 N6 1.289955
C2 H102 1.104737
C2 C235 1.453615
C3 N7 1.289033
C3 C225 1.459314
C3 H103 1.103138
C4 C215 1.451789
C4 N8 1.288754
C4 H104 1.105338
N5 C117 1.399169
N6 C180 1.397834
N7 C159 1.400031
N8 C138 1.403104
C9 N93 1.380276
C9 C10 1.387370
C9 C78 1.513968
C10 H11 1.084296
C10 C12 1.424802
C12 H13 1.084163
C12 C14 1.386587
C14 N93 1.380868
C14 C15 1.517006
C15 C26 1.545732
C15 C16 1.539826
C15 C30 1.515901
C16 C24 1.404420
C16 C17 1.399942
C17 H18 1.089524
C17 C19 1.389891
C19 C21 1.405294
C19 H20 1.090367
C21 N200 1.392795
C21 C22 1.408344
C22 C24 1.387909
C22 H23 1.090708
C24 H25 1.090700
C26 H28 1.098000
C26 H29 1.096444
C26 H27 1.096344
C30 C31 1.386291
C30 N94 1.381665
C31 H32 1.084121
C31 C33 1.424370
C33 H34 1.084083
C33 C35 1.387110
C35 C36 1.515369
C35 N94 1.382157
C36 C51 1.517018
C36 C47 1.545792
C36 C37 1.544712
C37 C45 1.405418
C37 C38 1.399817
C38 H39 1.089571
C38 C40 1.395407
C40 H41 1.091103
C40 C42 1.406820
C42 N197 1.403490
C42 C43 1.407967
C43 C45 1.390089
C43 H44 1.090634
C45 H46 1.091153
C47 H50 1.096875
C47 H49 1.097603
C47 H48 1.096361
C51 C52 1.387280
C51 N95 1.379788
C52 C54 1.425605
C52 H53 1.084357
C54 H55 1.084351
C54 C56 1.387110
C56 C57 1.518246
C56 N95 1.380540
C57 C72 1.514714
C57 C68 1.546000
C57 C58 1.541096
C58 C59 1.406264
C58 C66 1.399115
C59 H60 1.090856
C59 C61 1.385694
C61 C63 1.410640
C61 H62 1.089616
C63 C64 1.403540
C63 N198 1.399301
C64 H65 1.090675
C64 C66 1.391799
C66 H67 1.087994
C68 H70 1.097805
C68 H69 1.096713
C68 H71 1.096228
C72 N96 1.381184
C72 C73 1.386770
C73 H74 1.084046
C73 C75 1.424728
C75 C77 1.386457
C75 H76 1.084282
C77 N96 1.381436
C77 C78 1.515631
C78 C79 1.543617
C78 C89 1.545858
C79 C80 1.402412
C79 C87 1.403683
C80 C82 1.389394
C80 H81 1.090385
C82 C84 1.409474
C82 H83 1.090738
C84 C85 1.407486
C84 N199 1.402421
C85 C87 1.394153
C85 H86 1.090756
C87 H88 1.090830
C89 H90 1.096786
C89 H91 1.096780
C89 H92 1.097473
N93 H98 1.026936
N94 H97 1.024476
N95 H100 1.027958
N96 H99 1.024664
C105 C174 1.517389
C105 N189 1.390749
C105 C106 1.382674
C106 C108 1.425812
C106 H107 1.084735
C108 C110 1.382422
C108 H109 1.084542
C110 C111 1.514024
C110 N189 1.391076
C111 C122 1.545970
C111 C112 1.547565
C111 C126 1.512763
C112 C113 1.401645
C112 C120 1.404278
C113 C115 1.390910
C113 H114 1.090444
C115 H116 1.090647
C115 C117 1.406347
C117 C118 1.407001
C118 H119 1.090574
C118 C120 1.394146
C120 H121 1.091249
C122 H123 1.096692
C122 H125 1.096721
C122 H124 1.097489
C126 C127 1.386190
C126 N190 1.380289
C127 C129 1.427011
C127 H128 1.084479
C129 H130 1.084367
C129 C131 1.385718
C131 N190 1.380483
C131 C132 1.511785
C132 C133 1.544710
C132 C143 1.545898
C132 C147 1.517198
C133 C141 1.406215
C133 C134 1.398727
C134 C136 1.390461
C134 H135 1.087333
C136 C138 1.404147
C136 H137 1.090015
C138 C139 1.405102
C139 H140 1.089959
C139 C141 1.390138
C141 H142 1.091417
C143 H145 1.097079
C143 H146 1.097383
C143 H144 1.095682
C147 C148 1.384392
C147 N191 1.386151
C148 C150 1.426914
C148 H149 1.084868
C150 C152 1.384399
C150 H151 1.084926
C152 N191 1.384842
C152 C153 1.516322
C153 C164 1.544726
C153 C154 1.542953
C153 C168 1.512249
C154 C162 1.398243
C154 C155 1.408203
C155 H156 1.091626
C155 C157 1.388354
C157 C159 1.409905
C157 H158 1.089555
C159 C160 1.403520
C160 C162 1.390627
C160 H161 1.089554
C162 H163 1.088178
C164 H165 1.097219
C164 H166 1.097434
C164 H167 1.096394
C168 N192 1.380188
C168 C169 1.385242
C169 C171 1.428065
C169 H170 1.084338
C171 C173 1.385919
C171 H172 1.084407
C173 N192 1.379711
C173 C174 1.513600
C174 C175 1.541814
C174 C185 1.545208
C175 C176 1.400862
C175 C183 1.404115
C176 C178 1.386537
C176 H177 1.090114
C178 H179 1.090110
C178 C180 1.407610
C180 C181 1.404094
C181 H182 1.089475
C181 C183 1.391667
C183 H184 1.090243
C185 H187 1.096622
C185 H186 1.097090
C185 H188 1.097350
N189 H194 1.017666
N190 H193 1.014964
N191 H196 1.017655
N192 H195 1.013772
N197 C201 1.287997
N198 C202 1.290003
N199 C203 1.291472
N200 C204 1.287183
C201 H245 1.105168
C201 C210 1.458531
C202 H246 1.103573
C202 C240 1.453761
C203 C230 1.455579
C203 H247 1.105652
C204 H248 1.106131
C204 C220 1.455274
C205 C213 1.408790
C205 C206 1.406450
C206 H207 1.089416
C206 C208 1.386456
C208 H209 1.091074
C208 C210 1.408627
C210 C211 1.408439
C211 C213 1.387418
C211 H212 1.089907
C213 H214 1.090618
C215 C223 1.407270
C215 C216 1.408533
C216 H217 1.091278
C216 C218 1.383250
C218 H219 1.088637
C218 C220 1.406314
C220 C221 1.410220
C221 C223 1.387270
C221 H222 1.092904
C223 H224 1.088795
C225 C233 1.409108
C225 C226 1.411349
C226 C228 1.388335
C226 H227 1.092019
C228 C230 1.408819
C228 H229 1.090085
C230 C231 1.411216
C231 C233 1.385322
C231 H232 1.092114
C233 H234 1.089351
C235 C243 1.407966
C235 C236 1.408782
C236 H237 1.090130
C236 C238 1.383345
C238 H239 1.089000
C238 C240 1.408684
C240 C241 1.410014
C241 H242 1.092016
C241 C243 1.386504
C243 H244 1.089870
N249 N262 1.301428
N249 N250 1.380229
N250 C274 1.373864
N250 C254 1.412790
N251 C252 1.374511
N251 O257 1.281501
N251 C256 1.375789
C252 H258 1.089746
C252 C253 1.381942
C253 H259 1.086139
C253 C254 1.397438
C254 C255 1.401701
C255 C256 1.377645
C255 H260 1.086110
C256 H261 1.086941
N262 C275 1.363669
C263 O269 1.285607
C263 C268 1.427586
C263 C264 1.428110
C264 H270 1.085596
C264 C265 1.366529
C265 H271 1.089634
C265 N266 1.365733
N266 C276 1.468862
N266 C267 1.365134
C267 C268 1.366677
C267 H272 1.085632
C268 H273 1.085929
C274 C275 1.381520
C274 C276 1.495765
C275 H277 1.082992
C276 H278 1.099189
C276 H279 1.101699

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -3376.562442 3374.103759 -2.458683
y 646.464609 -647.275585 -0.810976
z 1749.989485 -1750.207431 -0.217946
μ [Debye] 6.6038

Quadrupole moment

NUC ELEC TOTAL
xx 151726.496094 -152471.914891 -745.418797
yy 71304.896374 -72019.825968 -714.929594
zz 44219.737541 -44937.644032 -717.906491
xy 63510.738021 -63550.175375 -39.437353
xz 38070.296528 -38087.059344 -16.762817
yz 26468.595908 -26486.342184 -17.746276
1/3 trace -726.084961
Anisotropy 85.448064

Orbitals specifications

Serial 1
Label a
Occupied orbitals 562
Secondary orbitals 5212
Number of basis functions 5774

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -6745.964747941 Eh


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