GENERAL INFO

Title: OI_7c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99954
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 C205 1.461282
C1 N5 1.291772
C1 H101 1.106756
C2 N6 1.291549
C2 C235 1.459936
C2 H102 1.105359
C3 C225 1.459155
C3 H103 1.106323
C3 N7 1.292094
C4 N8 1.290565
C4 C215 1.459410
C4 H104 1.105945
N5 C117 1.404780
N6 C180 1.403658
N7 C159 1.404343
N8 C138 1.400707
C9 C78 1.523549
C9 C10 1.389729
C9 N93 1.377263
C10 C12 1.426927
C10 H11 1.084402
C12 H13 1.084506
C12 C14 1.389648
C14 C15 1.522481
C14 N93 1.378915
C15 C16 1.548537
C15 C26 1.544015
C15 C30 1.521124
C16 C17 1.404441
C16 C24 1.402688
C17 H18 1.091664
C17 C19 1.394595
C19 C21 1.408042
C19 H20 1.090729
C21 C22 1.409761
C21 N200 1.404064
C22 H23 1.090283
C22 C24 1.389572
C24 H25 1.090794
C26 H27 1.096864
C26 H29 1.096508
C26 H28 1.097848
C30 N94 1.379804
C30 C31 1.388874
C31 H32 1.084452
C31 C33 1.426023
C33 C35 1.388887
C33 H34 1.084480
C35 C36 1.521309
C35 N94 1.378649
C36 C51 1.521410
C36 C47 1.548444
C36 C37 1.547787
C37 C45 1.400156
C37 C38 1.409583
C38 C40 1.389246
C38 H39 1.091793
C40 H41 1.090783
C40 C42 1.413617
C42 N197 1.402399
C42 C43 1.406807
C43 H44 1.091181
C43 C45 1.392918
C45 H46 1.088179
C47 H49 1.097302
C47 H50 1.096447
C47 H48 1.096469
C51 C52 1.389106
C51 N95 1.379893
C52 C54 1.425385
C52 H53 1.084145
C54 H55 1.084241
C54 C56 1.388574
C56 C57 1.521993
C56 N95 1.380547
C57 C72 1.520897
C57 C68 1.545434
C57 C58 1.549654
C58 C66 1.403305
C58 C59 1.404195
C59 H60 1.091401
C59 C61 1.392118
C61 C63 1.409703
C61 H62 1.091031
C63 C64 1.408652
C63 N198 1.403382
C64 H65 1.090490
C64 C66 1.393919
C66 H67 1.091188
C68 H70 1.098032
C68 H69 1.096420
C68 H71 1.096779
C72 C73 1.390364
C72 N96 1.376501
C73 C75 1.427652
C73 H74 1.084612
C75 H76 1.084638
C75 C77 1.389478
C77 N96 1.375692
C77 C78 1.523019
C78 C89 1.546998
C78 C79 1.549195
C79 C80 1.408015
C79 C87 1.400014
C80 H81 1.091300
C80 C82 1.390309
C82 C84 1.412764
C82 H83 1.090309
C84 C85 1.405489
C84 N199 1.407061
C85 C87 1.394231
C85 H86 1.090822
C87 H88 1.087555
C89 H92 1.097950
C89 H90 1.096798
C89 H91 1.096594
N93 H98 1.026420
N94 H97 1.028683
N95 H100 1.025066
N96 H99 1.029698
C105 C106 1.388620
C105 C174 1.522918
C105 N189 1.379314
C106 H107 1.084216
C106 C108 1.426179
C108 H109 1.084471
C108 C110 1.388712
C110 N189 1.380665
C110 C111 1.522181
C111 C122 1.544853
C111 C126 1.520598
C111 C112 1.551299
C112 C120 1.404069
C112 C113 1.404929
C113 C115 1.394500
C113 H114 1.090751
C115 C117 1.408523
C115 H116 1.090477
C117 C118 1.411195
C118 C120 1.393019
C118 H119 1.090671
C120 H121 1.091230
C122 H123 1.096589
C122 H125 1.096678
C122 H124 1.097698
C126 C127 1.389655
C126 N190 1.377373
C127 C129 1.428508
C127 H128 1.084507
C129 C131 1.388344
C129 H130 1.084618
C131 N190 1.376969
C131 C132 1.523187
C132 C143 1.545217
C132 C147 1.521984
C132 C133 1.549455
C133 C134 1.407386
C133 C141 1.400716
C134 C136 1.389988
C134 H135 1.091511
C136 H137 1.090396
C136 C138 1.412439
C138 C139 1.404729
C139 H140 1.090570
C139 C141 1.393041
C141 H142 1.087211
C143 H146 1.096537
C143 H144 1.096860
C143 H145 1.097587
C147 N191 1.377948
C147 C148 1.389146
C148 C150 1.427532
C148 H149 1.084504
C150 C152 1.389271
C150 H151 1.084650
C152 N191 1.378413
C152 C153 1.522347
C153 C164 1.544075
C153 C154 1.550104
C153 C168 1.520376
C154 C162 1.403313
C154 C155 1.404697
C155 H156 1.091843
C155 C157 1.390986
C157 C159 1.410639
C157 H158 1.090862
C159 C160 1.408573
C160 C162 1.396108
C160 H161 1.090884
C162 H163 1.091322
C164 H165 1.096702
C164 H166 1.097908
C164 H167 1.096675
C168 C169 1.388797
C168 N192 1.379642
C169 C171 1.427541
C169 H170 1.084513
C171 H172 1.084459
C171 C173 1.388442
C173 N192 1.377814
C173 C174 1.521931
C174 C185 1.547250
C174 C175 1.548495
C175 C176 1.408574
C175 C183 1.400646
C176 C178 1.391399
C176 H177 1.091492
C178 C180 1.412838
C178 H179 1.090662
C180 C181 1.405376
C181 H182 1.090827
C181 C183 1.392523
C183 H184 1.087928
C185 H188 1.097737
C185 H187 1.096626
C185 H186 1.096365
N189 H194 1.024907
N190 H193 1.024555
N191 H196 1.024729
N192 H195 1.024388
N197 C201 1.291805
N198 C202 1.288636
N199 C203 1.290486
N200 C204 1.291590
C201 H245 1.105339
C201 C210 1.464031
C202 H246 1.108076
C202 C240 1.460020
C203 H247 1.104030
C203 C230 1.460306
C204 H248 1.104683
C204 C220 1.459503
C205 C213 1.412072
C205 C206 1.409844
C206 H207 1.090368
C206 C208 1.388723
C208 H209 1.092238
C208 C210 1.412906
C210 C211 1.411137
C211 C213 1.387161
C211 H212 1.089439
C213 H214 1.091957
C215 C223 1.409996
C215 C216 1.412120
C216 H217 1.091499
C216 C218 1.389460
C218 H219 1.089917
C218 C220 1.408917
C220 C221 1.411902
C221 H222 1.091594
C221 C223 1.386166
C223 H224 1.089365
C225 C233 1.408776
C225 C226 1.413148
C226 C228 1.387411
C226 H227 1.092625
C228 C230 1.408845
C228 H229 1.089358
C230 C231 1.410710
C231 H232 1.091361
C231 C233 1.386325
C233 H234 1.089731
C235 C243 1.410323
C235 C236 1.411423
C236 H237 1.092076
C236 C238 1.386530
C238 H239 1.089413
C238 C240 1.407033
C240 C241 1.410520
C241 H242 1.092722
C241 C243 1.386205
C243 H244 1.089866
N249 N250 1.357064
N249 N263 1.308543
N250 C258 1.442213
N250 C277 1.353753
N251 C252 1.352473
N251 C256 1.350001
N251 O257 1.322783
C252 H259 1.085207
C252 C253 1.373664
C253 C254 1.397229
C253 H260 1.088304
C254 C276 1.480664
C254 C255 1.391613
C255 H261 1.085723
C255 C256 1.374014
C256 H262 1.085006
C258 C276 1.527720
C258 H283 1.093483
C258 H264 1.098831
N263 C278 1.369119
C265 C270 1.418162
C265 O271 1.289107
C265 C266 1.414195
C266 H272 1.083696
C266 C267 1.361465
C267 H273 1.086413
C267 N268 1.356982
N268 C269 1.362726
N268 C279 1.460708
C269 H274 1.088368
C269 C270 1.362897
C270 H275 1.085680
C276 H285 1.101537
C276 H284 1.097408
C277 C278 1.369721
C277 H282 1.082319
C278 C279 1.471736
C279 H281 1.092280
C279 H280 1.099641

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -3778.954394 3778.383012 -0.571382
y 509.982324 -511.370239 -1.387915
z 1832.166996 -1833.252948 -1.085952
μ [Debye] 4.7088

Quadrupole moment

NUC ELEC TOTAL
xx 163710.634071 -164504.100003 -793.465932
yy 63648.394801 -64402.610410 -754.215609
zz 50006.563523 -50738.385686 -731.822163
xy 64287.966758 -64339.109861 -51.143103
xz 39729.328180 -39770.722495 -41.394315
yz 28362.062895 -28382.479595 -20.416701
1/3 trace -759.834568
Anisotropy 130.991786

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 -6824.656003460 Eh


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