GENERAL INFO

Title: OI_Ternary_2b_4_confo2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99957
Program:
Author: Aragay, Gemma
Formula: C142H117N21O2
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 1.453293
C1 H101 1.105540
C1 N5 1.290840
C2 N6 1.289759
C2 H102 1.105279
C2 C235 1.459342
C3 C225 1.455163
C3 H103 1.105889
C3 N7 1.289345
C4 N8 1.290890
C4 C215 1.458236
C4 H104 1.105296
N5 C117 1.400875
N6 C180 1.404050
N7 C159 1.398590
N8 C138 1.402517
C9 N93 1.378257
C9 C78 1.518256
C9 C10 1.387662
C10 H11 1.084368
C10 C12 1.426338
C12 C14 1.388200
C12 H13 1.084496
C14 N93 1.379586
C14 C15 1.516757
C15 C16 1.546567
C15 C30 1.515955
C15 C26 1.544402
C16 C17 1.402256
C16 C24 1.404385
C17 H18 1.090450
C17 C19 1.392428
C19 C21 1.407060
C19 H20 1.090378
C21 N200 1.401786
C21 C22 1.410956
C22 C24 1.390483
C22 H23 1.090522
C24 H25 1.091202
C26 H28 1.097829
C26 H29 1.096738
C26 H27 1.096560
C30 C31 1.388028
C30 N94 1.379340
C31 C33 1.426809
C31 H32 1.084601
C33 C35 1.387128
C33 H34 1.084438
C35 C36 1.518110
C35 N94 1.378382
C36 C47 1.545874
C36 C51 1.516867
C36 C37 1.543147
C37 C38 1.403321
C37 C45 1.401665
C38 C40 1.388367
C38 H39 1.088761
C40 H41 1.090113
C40 C42 1.408883
C42 N197 1.405237
C42 C43 1.404247
C43 H44 1.090464
C43 C45 1.392681
C45 H46 1.089004
C47 H48 1.096752
C47 H49 1.097725
C47 H50 1.096688
C51 C52 1.387367
C51 N95 1.378443
C52 H53 1.084370
C52 C54 1.425877
C54 C56 1.388184
C54 H55 1.084429
C56 N95 1.380766
C56 C57 1.517207
C57 C58 1.546621
C57 C72 1.516581
C57 C68 1.544893
C58 C66 1.402748
C58 C59 1.404000
C59 C61 1.390013
C59 H60 1.091307
C61 H62 1.090781
C61 C63 1.409736
C63 N198 1.402906
C63 C64 1.407254
C64 H65 1.090608
C64 C66 1.394122
C66 H67 1.091112
C68 H69 1.096549
C68 H71 1.096661
C68 H70 1.097820
C72 C73 1.388012
C72 N96 1.381284
C73 C75 1.425444
C73 H74 1.084457
C75 C77 1.386829
C75 H76 1.084284
C77 C78 1.517745
C77 N96 1.379661
C78 C79 1.542489
C78 C89 1.546236
C79 C80 1.402564
C79 C87 1.402710
C80 H81 1.089884
C80 C82 1.391360
C82 C84 1.408056
C82 H83 1.090609
C84 N199 1.403183
C84 C85 1.404633
C85 H86 1.090143
C85 C87 1.389726
C87 H88 1.088704
C89 H91 1.096607
C89 H90 1.096653
C89 H92 1.097766
N93 H98 1.026908
N94 H97 1.027207
N95 H100 1.026358
N96 H99 1.026914
C105 C106 1.387201
C105 C174 1.517395
C105 N189 1.380009
C106 H107 1.084165
C106 C108 1.425659
C108 H109 1.084343
C108 C110 1.387238
C110 C111 1.518242
C110 N189 1.382168
C111 C126 1.514939
C111 C112 1.544381
C111 C122 1.544090
C112 C113 1.403349
C112 C120 1.401669
C113 H114 1.090915
C113 C115 1.393847
C115 C117 1.406312
C115 H116 1.090638
C117 C118 1.408482
C118 H119 1.090749
C118 C120 1.389360
C120 H121 1.091065
C122 H124 1.097878
C122 H125 1.096648
C122 H123 1.096664
C126 N190 1.380000
C126 C127 1.387550
C127 C129 1.426609
C127 H128 1.084532
C129 C131 1.386537
C129 H130 1.084422
C131 N190 1.378915
C131 C132 1.516478
C132 C133 1.543946
C132 C147 1.516430
C132 C143 1.546431
C133 C141 1.399463
C133 C134 1.407767
C134 H135 1.091393
C134 C136 1.389057
C136 H137 1.090295
C136 C138 1.412756
C138 C139 1.404915
C139 C141 1.393154
C139 H140 1.090550
C141 H142 1.087264
C143 H145 1.097402
C143 H146 1.096271
C143 H144 1.096843
C147 C148 1.387354
C147 N191 1.379935
C148 C150 1.425603
C148 H149 1.084184
C150 H151 1.084353
C150 C152 1.387297
C152 C153 1.518063
C152 N191 1.381695
C153 C154 1.544926
C153 C168 1.515622
C153 C164 1.544109
C154 C162 1.403294
C154 C155 1.401901
C155 H156 1.091249
C155 C157 1.390254
C157 H158 1.090876
C157 C159 1.407818
C159 C160 1.407009
C160 C162 1.393458
C160 H161 1.090662
C162 H163 1.091034
C164 H166 1.097901
C164 H167 1.096698
C164 H165 1.096549
C168 N192 1.380640
C168 C169 1.387406
C169 H170 1.084560
C169 C171 1.426625
C171 C173 1.386696
C171 H172 1.084379
C173 N192 1.378606
C173 C174 1.516838
C174 C175 1.543857
C174 C185 1.547147
C175 C176 1.406145
C175 C183 1.400782
C176 C178 1.391064
C176 H177 1.091107
C178 H179 1.090608
C178 C180 1.411201
C180 C181 1.405406
C181 C183 1.393328
C181 H182 1.090850
C183 H184 1.088421
C185 H187 1.096872
C185 H188 1.097506
C185 H186 1.096496
N189 H194 1.024293
N190 H193 1.023869
N191 H196 1.024259
N192 H195 1.024410
N197 C201 1.290239
N198 C202 1.290664
N199 C203 1.289104
N200 C204 1.289650
C201 C210 1.454390
C201 H245 1.104619
C202 C240 1.457183
C202 H246 1.106355
C203 H247 1.105210
C203 C230 1.457248
C204 C220 1.457922
C204 H248 1.105532
C205 C206 1.408333
C205 C213 1.410017
C206 H207 1.089968
C206 C208 1.386428
C208 C210 1.410824
C208 H209 1.092022
C210 C211 1.405833
C211 H212 1.087202
C211 C213 1.384446
C213 H214 1.092727
C215 C223 1.409078
C215 C216 1.413308
C216 H217 1.092419
C216 C218 1.389084
C218 C220 1.409215
C218 H219 1.089855
C220 C221 1.410232
C221 H222 1.091926
C221 C223 1.385778
C223 H224 1.089107
C225 C233 1.406101
C225 C226 1.409959
C226 H227 1.093115
C226 C228 1.387314
C228 C230 1.409133
C228 H229 1.089142
C230 C231 1.409947
C231 H232 1.091850
C231 C233 1.385001
C233 H234 1.089499
C235 C243 1.407367
C235 C236 1.411682
C236 H237 1.091665
C236 C238 1.386522
C238 H239 1.089739
C238 C240 1.408241
C240 C241 1.410880
C241 C243 1.387272
C241 H242 1.093023
C243 H244 1.087834
N249 N250 1.230624
N249 N263 1.146645
N250 C258 1.470120
N251 O257 1.323167
N251 C252 1.357268
N251 C256 1.355239
C252 H259 1.085874
C252 C253 1.381243
C253 H260 1.088047
C253 C254 1.398564
C254 C258 1.504254
C254 C255 1.397403
C255 H261 1.087658
C255 C256 1.379820
C256 H262 1.086036
C258 H264 1.100352
C258 H276 1.094828
C265 O271 1.287011
C265 C270 1.425046
C265 C266 1.423325
C266 H272 1.086288
C266 C267 1.369035
C267 H273 1.086718
C267 N268 1.359816
N268 C279 1.483285
N268 C269 1.361206
C269 H274 1.087452
C269 C270 1.364303
C270 H275 1.085511
C277 H282 1.070931
C277 C278 1.207256
C278 C279 1.443285
C279 H281 1.100964
C279 H280 1.102075

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -9.380813 10.796890 1.416077
y -2.216201 1.876596 -0.339605
z -15.417196 15.228119 -0.189077
μ [Debye] 3.7324

Quadrupole moment

NUC ELEC TOTAL
xx 200786.628440 -201632.610874 -845.982434
yy 27308.535144 -28021.624218 -713.089074
zz 30310.662534 -31009.285985 -698.623451
xy -813.380005 812.986529 -0.393476
xz -2832.576867 2832.172668 -0.404199
yz 1932.532898 -1930.280834 2.252064
1/3 trace -752.564986
Anisotropy 140.742512

Orbitals specifications

Serial 1
Label a
Occupied orbitals 566
Secondary orbitals 5251
Number of basis functions 5817

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -6785.229562574 Eh


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