GENERAL INFO

Title: OI_8c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99955
Program:
Author: Aragay, Gemma
Formula: C143H119N21O2
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 1.105845
C1 N5 1.290143
C1 C205 1.456120
C2 N6 1.289282
C2 C235 1.452133
C2 H102 1.104761
C3 H103 1.103987
C3 N7 1.289826
C3 C225 1.456215
C4 H104 1.105883
C4 N8 1.287821
C4 C215 1.454940
N5 C117 1.401123
N6 C180 1.397720
N7 C159 1.403956
N8 C138 1.402343
C9 C10 1.386421
C9 C78 1.513014
C9 N93 1.380840
C10 H11 1.084329
C10 C12 1.424573
C12 H13 1.084136
C12 C14 1.386383
C14 C15 1.514887
C14 N93 1.381150
C15 C26 1.546327
C15 C16 1.540160
C15 C30 1.515429
C16 C24 1.404156
C16 C17 1.400235
C17 C19 1.389988
C17 H18 1.089826
C19 C21 1.405462
C19 H20 1.090380
C21 N200 1.393358
C21 C22 1.408220
C22 C24 1.389056
C22 H23 1.091048
C24 H25 1.090787
C26 H28 1.097888
C26 H29 1.096269
C26 H27 1.096407
C30 C31 1.386150
C30 N94 1.382304
C31 H32 1.084031
C31 C33 1.423955
C33 H34 1.084024
C33 C35 1.386500
C35 C36 1.515210
C35 N94 1.382622
C36 C51 1.515097
C36 C37 1.542673
C36 C47 1.547047
C37 C45 1.404754
C37 C38 1.400361
C38 H39 1.089003
C38 C40 1.391826
C40 C42 1.407162
C40 H41 1.090454
C42 C43 1.408079
C42 N197 1.407066
C43 H44 1.091001
C43 C45 1.392857
C45 H46 1.091339
C47 H50 1.096788
C47 H49 1.097382
C47 H48 1.096203
C51 C52 1.387334
C51 N95 1.380109
C52 C54 1.424424
C52 H53 1.084160
C54 H55 1.084331
C54 C56 1.386673
C56 N95 1.381563
C56 C57 1.516365
C57 C58 1.538948
C57 C68 1.545515
C57 C72 1.514536
C58 C66 1.399248
C58 C59 1.404717
C59 H60 1.091109
C59 C61 1.386266
C61 C63 1.411137
C61 H62 1.090241
C63 N198 1.396770
C63 C64 1.403075
C64 H65 1.090045
C64 C66 1.390499
C66 H67 1.087822
C68 H70 1.097925
C68 H69 1.096597
C68 H71 1.096367
C72 C73 1.386423
C72 N96 1.381869
C73 H74 1.084096
C73 C75 1.424968
C75 C77 1.386072
C75 H76 1.084244
C77 N96 1.382034
C77 C78 1.515166
C78 C89 1.545198
C78 C79 1.541644
C79 C80 1.401115
C79 C87 1.403910
C80 C82 1.389140
C80 H81 1.089225
C82 C84 1.408219
C82 H83 1.090203
C84 C85 1.407557
C84 N199 1.400340
C85 C87 1.393105
C85 H86 1.090643
C87 H88 1.090842
C89 H90 1.096771
C89 H91 1.096809
C89 H92 1.097518
N93 H98 1.026116
N94 H97 1.023989
N95 H100 1.027908
N96 H99 1.023583
C105 C174 1.514823
C105 C106 1.386479
C105 N189 1.381393
C106 H107 1.084205
C106 C108 1.424620
C108 H109 1.084253
C108 C110 1.386839
C110 C111 1.516400
C110 N189 1.382667
C111 C122 1.545956
C111 C112 1.542706
C111 C126 1.514575
C112 C113 1.403050
C112 C120 1.403458
C113 C115 1.395296
C113 H114 1.091628
C115 H116 1.090715
C115 C117 1.407561
C117 C118 1.409027
C118 C120 1.389777
C118 H119 1.090610
C120 H121 1.091163
C122 H123 1.096695
C122 H125 1.096406
C122 H124 1.097509
C126 C127 1.386234
C126 N190 1.383472
C127 H128 1.084073
C127 C129 1.423451
C129 C131 1.386394
C129 H130 1.083977
C131 N190 1.383079
C131 C132 1.513889
C132 C143 1.545829
C132 C147 1.519685
C132 C133 1.542151
C133 C141 1.405617
C133 C134 1.397847
C134 C136 1.395885
C134 H135 1.089747
C136 H137 1.090449
C136 C138 1.405440
C138 C139 1.406241
C139 H140 1.090680
C139 C141 1.386854
C141 H142 1.091669
C143 H144 1.095790
C143 H145 1.097292
C143 H146 1.097033
C147 C148 1.386380
C147 N191 1.381170
C148 C150 1.426049
C148 H149 1.084294
C150 C152 1.386760
C150 H151 1.084424
C152 C153 1.515867
C152 N191 1.381112
C153 C154 1.544392
C153 C164 1.544749
C153 C168 1.514207
C154 C162 1.405558
C154 C155 1.401644
C155 H156 1.087804
C155 C157 1.390011
C157 C159 1.406309
C157 H158 1.089546
C159 C160 1.408654
C160 H161 1.090870
C160 C162 1.393814
C162 H163 1.091233
C164 H167 1.096602
C164 H165 1.096704
C164 H166 1.097687
C168 C169 1.387538
C168 N192 1.378882
C169 C171 1.426340
C169 H170 1.084340
C171 H172 1.084514
C171 C173 1.386821
C173 N192 1.379126
C173 C174 1.516809
C174 C185 1.545374
C174 C175 1.540711
C175 C176 1.405973
C175 C183 1.399182
C176 C178 1.385394
C176 H177 1.091295
C178 C180 1.411526
C178 H179 1.089934
C180 C181 1.403477
C181 C183 1.392589
C181 H182 1.090542
C183 H184 1.087636
C185 H188 1.097696
C185 H187 1.096893
C185 H186 1.096436
N189 H194 1.024877
N190 H193 1.024155
N191 H196 1.024221
N192 H195 1.025317
N197 C201 1.290117
N198 C202 1.289197
N199 C203 1.291651
N200 C204 1.286392
C201 C210 1.457198
C201 H245 1.104263
C202 C240 1.450688
C202 H246 1.104308
C203 H247 1.105099
C203 C230 1.456305
C204 H248 1.106672
C204 C220 1.456279
C205 C213 1.411387
C205 C206 1.406768
C206 H207 1.089156
C206 C208 1.385435
C208 C210 1.410086
C208 H209 1.090377
C210 C211 1.407554
C211 C213 1.386963
C211 H212 1.088829
C213 H214 1.092320
C215 C223 1.409089
C215 C216 1.407996
C216 C218 1.383829
C216 H217 1.091204
C218 H219 1.088708
C218 C220 1.405428
C220 C221 1.410409
C221 C223 1.387268
C221 H222 1.092921
C223 H224 1.089840
C225 C233 1.408116
C225 C226 1.411133
C226 H227 1.092116
C226 C228 1.386878
C228 H229 1.090166
C228 C230 1.408394
C230 C231 1.411739
C231 C233 1.385864
C231 H232 1.092976
C233 H234 1.089144
C235 C236 1.410118
C235 C243 1.408303
C236 H237 1.092227
C236 C238 1.385976
C238 H239 1.089918
C238 C240 1.408487
C240 C241 1.410236
C241 H242 1.092253
C241 C243 1.383420
C243 H244 1.088235
N249 N250 1.365013
N249 N263 1.308001
N250 C277 1.365145
N250 C258 1.458489
N251 C256 1.356652
N251 C252 1.357140
N251 O257 1.325915
C252 C253 1.382267
C252 H259 1.085749
C253 H260 1.088577
C253 C254 1.400880
C254 C283 1.506917
C254 C255 1.398275
C255 C256 1.384482
C255 H261 1.089919
C256 H262 1.084574
C258 H276 1.095023
C258 H264 1.098114
C258 C283 1.541538
N263 C278 1.363891
C265 O271 1.283950
C265 C270 1.430656
C265 C266 1.431599
C266 H272 1.086502
C266 C267 1.367497
C267 H273 1.088038
C267 N268 1.366297
N268 C279 1.470605
N268 C269 1.365876
C269 C270 1.367067
C269 H274 1.085292
C270 H275 1.086061
C277 C279 1.492356
C277 C278 1.382608
C278 H280 1.083572
C279 H282 1.101440
C279 H281 1.099883
C283 H284 1.097426
C283 H285 1.099205

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -3545.135592 3543.999732 -1.135861
y 604.493865 -604.402319 0.091546
z 1323.973991 -1323.530404 0.443587
μ [Debye] 3.1081

Quadrupole moment

NUC ELEC TOTAL
xx 152106.631917 -152894.778899 -788.146982
yy 71922.447340 -72661.139861 -738.692521
zz 46834.162959 -47564.518173 -730.355214
xy 65039.570604 -65090.051927 -50.481323
xz 40994.183649 -41027.224710 -33.041061
yz 28287.690532 -28309.343657 -21.653125
1/3 trace -752.398239
Anisotropy 123.508591

Orbitals specifications

Serial 1
Label a
Occupied orbitals 570
Secondary orbitals 5290
Number of basis functions 5860

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -6824.668923123 Eh


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