GENERAL INFO

Title: OI_5b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99947
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 1.116325
C1 N5 1.297410
C1 C205 1.456326
C2 N6 1.293372
C2 H102 1.116172
C2 C235 1.456721
C3 C225 1.460104
C3 H103 1.115915
C3 N7 1.296405
C4 C215 1.454608
C4 N8 1.294179
C4 H104 1.115178
N5 C117 1.403660
N6 C180 1.396574
N7 C159 1.402520
N8 C138 1.398861
C9 C78 1.518594
C9 C10 1.396726
C9 N93 1.386406
C10 H11 1.095287
C10 C12 1.427630
C12 C14 1.394428
C12 H13 1.095632
C14 N93 1.386534
C14 C15 1.521627
C15 C26 1.547563
C15 C16 1.544465
C15 C30 1.517355
C16 C24 1.411551
C16 C17 1.409304
C17 C19 1.402448
C17 H18 1.100733
C19 C21 1.414429
C19 H20 1.101421
C21 N200 1.398809
C21 C22 1.418099
C22 C24 1.394621
C22 H23 1.101428
C24 H25 1.102490
C26 H28 1.110301
C26 H27 1.109338
C26 H29 1.109447
C30 N94 1.383373
C30 C31 1.396092
C31 H32 1.095818
C31 C33 1.430815
C33 H34 1.096063
C33 C35 1.394622
C35 N94 1.382967
C35 C36 1.521087
C36 C51 1.518942
C36 C37 1.544378
C36 C47 1.548837
C37 C45 1.408034
C37 C38 1.412274
C38 C40 1.394719
C38 H39 1.102492
C40 C42 1.419658
C40 H41 1.101326
C42 N197 1.397980
C42 C43 1.413368
C43 H44 1.100998
C43 C45 1.401679
C45 H46 1.099031
C47 H49 1.109817
C47 H48 1.109861
C47 H50 1.109103
C51 C52 1.395262
C51 N95 1.385817
C52 H53 1.095404
C52 C54 1.428219
C54 H55 1.095565
C54 C56 1.395178
C56 N95 1.388090
C56 C57 1.520849
C57 C68 1.547906
C57 C72 1.518067
C57 C58 1.546436
C58 C66 1.411419
C58 C59 1.410237
C59 H60 1.102144
C59 C61 1.395699
C61 C63 1.417630
C61 H62 1.101559
C63 N198 1.401036
C63 C64 1.415643
C64 C66 1.403356
C64 H65 1.102238
C66 H67 1.102260
C68 H70 1.110395
C68 H71 1.108976
C68 H69 1.109358
C72 C73 1.395309
C72 N96 1.386365
C73 C75 1.429548
C73 H74 1.095400
C75 C77 1.393875
C75 H76 1.095627
C77 C78 1.520495
C77 N96 1.385401
C78 C79 1.545851
C78 C89 1.550914
C79 C87 1.407979
C79 C80 1.416113
C80 C82 1.392787
C80 H81 1.102758
C82 H83 1.101183
C82 C84 1.419987
C84 N199 1.401189
C84 C85 1.414062
C85 C87 1.403811
C85 H86 1.101793
C87 H88 1.100198
C89 H91 1.109229
C89 H90 1.108881
C89 H92 1.109504
N93 H98 1.033802
N94 H97 1.033577
N95 H100 1.032979
N96 H99 1.031027
C105 C174 1.518498
C105 C106 1.395968
C105 N189 1.384621
C106 C108 1.428755
C106 H107 1.095455
C108 C110 1.395321
C108 H109 1.095749
C110 C111 1.521373
C110 N189 1.385970
C111 C122 1.548110
C111 C126 1.517536
C111 C112 1.547268
C112 C120 1.413401
C112 C113 1.409929
C113 C115 1.405521
C113 H114 1.101432
C115 H116 1.101740
C115 C117 1.415662
C117 C118 1.419779
C118 C120 1.395590
C118 H119 1.101550
C120 H121 1.102566
C122 H123 1.109459
C122 H125 1.109227
C122 H124 1.110309
C126 C127 1.396456
C126 N190 1.384852
C127 H128 1.095499
C127 C129 1.429619
C129 C131 1.394181
C129 H130 1.095971
C131 N190 1.384274
C131 C132 1.521251
C132 C147 1.518842
C132 C133 1.542453
C132 C143 1.548664
C133 C141 1.408070
C133 C134 1.412078
C134 H135 1.102099
C134 C136 1.393758
C136 C138 1.419828
C136 H137 1.101108
C138 C139 1.411948
C139 H140 1.100939
C139 C141 1.400237
C141 H142 1.099106
C143 H146 1.109191
C143 H144 1.109662
C143 H145 1.109995
C147 C148 1.395861
C147 N191 1.384048
C148 H149 1.095605
C148 C150 1.429039
C150 C152 1.395727
C150 H151 1.095645
C152 N191 1.385520
C152 C153 1.520930
C153 C168 1.517128
C153 C164 1.548656
C153 C154 1.547112
C154 C155 1.413281
C154 C162 1.410577
C155 C157 1.394914
C155 H156 1.102506
C157 H158 1.101493
C157 C159 1.419737
C159 C160 1.415638
C160 H161 1.101845
C160 C162 1.404763
C162 H163 1.101356
C164 H166 1.110022
C164 H165 1.109448
C164 H167 1.109231
C168 N192 1.384880
C168 C169 1.396548
C169 H170 1.095539
C169 C171 1.429555
C171 C173 1.394116
C171 H172 1.095897
C173 C174 1.522166
C173 N192 1.384361
C174 C175 1.543405
C174 C185 1.548758
C175 C176 1.413573
C175 C183 1.408056
C176 H177 1.102146
C176 C178 1.392422
C178 H179 1.101204
C178 C180 1.419616
C180 C181 1.412316
C181 H182 1.100221
C181 C183 1.401669
C183 H184 1.099462
C185 H188 1.109936
C185 H186 1.109077
C185 H187 1.109438
N189 H194 1.033800
N190 H193 1.033712
N191 H196 1.034237
N192 H195 1.033520
N197 C201 1.295617
N198 C202 1.297221
N199 C203 1.296556
N200 C204 1.295817
C201 H245 1.117513
C201 C210 1.457401
C202 H246 1.114729
C202 C240 1.456249
C203 H247 1.116820
C203 C230 1.460882
C204 C220 1.454838
C204 H248 1.116614
C205 C213 1.418452
C205 C206 1.413947
C206 C208 1.393022
C206 H207 1.100632
C208 H209 1.102659
C208 C210 1.417082
C210 C211 1.414092
C211 C213 1.392315
C211 H212 1.100595
C213 H214 1.102932
C215 C223 1.415025
C215 C216 1.416136
C216 C218 1.390905
C216 H217 1.102538
C218 C220 1.413160
C218 H219 1.099399
C220 C221 1.419173
C221 H222 1.104427
C221 C223 1.392969
C223 H224 1.099967
C225 C233 1.415864
C225 C226 1.420356
C226 C228 1.394586
C226 H227 1.103436
C228 C230 1.417111
C228 H229 1.100832
C230 C231 1.419428
C231 C233 1.395610
C231 H232 1.103255
C233 H234 1.100808
C235 C236 1.418138
C235 C243 1.414738
C236 H237 1.103646
C236 C238 1.394230
C238 H239 1.100907
C238 C240 1.415797
C240 C241 1.420708
C241 H242 1.104958
C241 C243 1.392277
C243 H244 1.098954
N249 C254 1.362559
N249 O255 1.318305
N249 C250 1.368781
C250 C251 1.400459
C250 H271 1.098138
C251 H272 1.097528
C251 C252 1.408274
C252 C256 1.511655
C252 C253 1.410488
C253 C254 1.384932
C253 H273 1.096566
C254 H274 1.097004
C256 H270 1.114429
C256 N257 1.459633
C256 H269 1.106590
N257 N258 1.363191
N257 C268 1.361051
N258 N259 1.307011
N259 C267 1.379645
N260 O266 1.322383
N260 C261 1.365530
N260 C265 1.364930
C261 H275 1.096335
C261 C262 1.390902
C262 C263 1.412051
C262 H276 1.096813
C263 C267 1.464059
C263 C264 1.412938
C264 H277 1.097280
C264 C265 1.389545
C265 H278 1.095694
C267 C268 1.397478
C268 H279 1.092833

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -3636.749923 3636.261881 -0.488042
y 651.459856 -650.113982 1.345874
z 1591.711203 -1590.870654 0.840549
μ [Debye] 4.2197

Quadrupole moment

NUC ELEC TOTAL
xx 149888.430071 -150661.894621 -773.464550
yy 63948.953535 -64667.612935 -718.659399
zz 46653.104304 -47364.481687 -711.377383
xy 61126.772261 -61172.491570 -45.719309
xz 35786.020581 -35820.912831 -34.892249
yz 28602.319701 -28608.362102 -6.042400
1/3 trace -734.500444
Anisotropy 116.139696

Orbitals specifications

Serial 1
Label a
Occupied orbitals 562
Secondary orbitals 1964
Number of basis functions 2526

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -6738.585878866 Eh


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