GENERAL INFO

Title: Anionic_OCN_C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69796
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C90H89N18O4
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 -1
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
C1 C77 1.551597
C1 C2 1.520281
C1 C58 1.539112
C1 C39 1.519177
C2 C3 1.395466
C2 N6 1.383579
C3 H18 1.094531
C3 C4 1.431532
C4 C5 1.393610
C4 H19 1.094793
C5 N6 1.384954
C5 C14 1.521589
N6 H33 1.029587
C7 C15 1.543823
C7 C42 1.517144
C7 C64 1.544745
C7 C8 1.521425
C8 C9 1.393547
C8 N12 1.385037
C9 H20 1.094676
C9 C10 1.431482
C10 H21 1.094562
C10 C11 1.395393
C11 C13 1.520205
C11 N12 1.383549
N12 H32 1.029525
C13 C78 1.551758
C13 C34 1.518920
C13 C61 1.539110
C14 C17 1.543584
C14 C37 1.516913
C14 C16 1.544555
C15 C24 1.406812
C15 C28 1.411369
C16 H23 1.106308
C16 H67 1.107360
C16 H22 1.106218
C17 C50 1.406849
C17 C51 1.411465
C24 C25 1.403251
C24 H29 1.100117
C25 C26 1.403592
C25 H169 1.101774
C26 N69 1.420262
C26 C27 1.405968
C27 H30 1.097392
C27 C28 1.395142
C28 H31 1.099627
C34 N38 1.385564
C34 C35 1.394767
C35 H44 1.094321
C35 C36 1.429465
C36 H45 1.094448
C36 C37 1.393482
C37 N38 1.386222
N38 H46 1.030867
C39 C40 1.394793
C39 N43 1.385527
C40 C41 1.429390
C40 H47 1.094250
C41 H48 1.094510
C41 C42 1.393393
C42 N43 1.386277
N43 H49 1.030940
C50 C54 1.403353
C50 H55 1.099999
C51 C52 1.395040
C51 H56 1.099825
C52 H57 1.097536
C52 C53 1.405855
C53 N70 1.420194
C53 C54 1.403253
C54 H170 1.102070
C58 H68 1.107215
C58 H60 1.107243
C58 H59 1.107097
C61 H71 1.107231
C61 H62 1.107112
C61 H63 1.107366
C64 H72 1.107413
C64 H65 1.106252
C64 H66 1.106456
N69 N73 1.357429
N69 C158 1.368745
N70 N74 1.357411
N70 C157 1.368820
N73 N75 1.309074
N74 N76 1.309059
N75 C154 1.379341
N76 C153 1.379040
C77 H81 1.108295
C77 H80 1.106221
C77 H79 1.108716
C78 H83 1.106278
C78 H84 1.108450
C78 H82 1.108596
C85 C161 1.556840
C85 C123 1.521500
C85 C86 1.519588
C85 C142 1.538432
C86 C87 1.397371
C86 N90 1.381149
C87 H102 1.094853
C87 C88 1.431097
C88 H103 1.095037
C88 C89 1.395631
C89 C98 1.517389
C89 N90 1.381065
N90 H117 1.041847
C91 C99 1.547934
C91 C92 1.517295
C91 C148 1.544605
C91 C126 1.522312
C92 C93 1.395416
C92 N96 1.381113
C93 C94 1.431165
C93 H104 1.094978
C94 C95 1.397309
C94 H105 1.094874
C95 N96 1.380984
C95 C97 1.519623
N96 H116 1.041672
C97 C118 1.521496
C97 C162 1.556737
C97 C145 1.538373
C98 C101 1.548174
C98 C100 1.544805
C98 C121 1.522173
C99 C112 1.409407
C99 C108 1.409594
C100 H106 1.106510
C100 H151 1.107859
C100 H107 1.106707
C101 C134 1.409987
C101 C135 1.409370
C108 H113 1.099710
C108 C109 1.394818
C109 H171 1.099220
C109 C110 1.411429
C110 C153 1.463078
C110 C111 1.409310
C111 C112 1.401905
C111 H114 1.100823
C112 H115 1.099876
C118 C119 1.397913
C118 N122 1.380570
C119 H128 1.094901
C119 C120 1.432036
C120 H129 1.095101
C120 C121 1.395449
C121 N122 1.381434
N122 H130 1.041223
C123 C124 1.397690
C123 N127 1.380408
C124 C125 1.431926
C124 H131 1.094879
C125 C126 1.395541
C125 H132 1.095136
C126 N127 1.381594
N127 H133 1.041042
C134 H139 1.099756
C134 C138 1.394736
C135 H140 1.099751
C135 C136 1.402208
C136 C137 1.409461
C136 H141 1.100591
C137 C154 1.463354
C137 C138 1.411694
C138 H172 1.099227
C142 H144 1.107421
C142 H143 1.107538
C142 H152 1.107496
C145 H146 1.107429
C145 H155 1.107556
C145 H147 1.107307
C148 H156 1.107767
C148 H150 1.106559
C148 H149 1.106726
C153 C157 1.396148
C154 C158 1.396199
C157 H159 1.091927
C158 H160 1.091774
C161 H163 1.109026
C161 H164 1.108132
C161 H165 1.109413
C162 H167 1.108065
C162 H166 1.108983
C162 H168 1.109529
C173 C174 1.403956
C173 H190 1.101490
C173 C178 1.403815
C174 C180 1.513374
C174 C175 1.398385
C175 N176 1.370097
C175 H191 1.093923
N176 O187 1.324805
N176 C177 1.369962
C177 H192 1.093832
C177 C178 1.398293
C178 C179 1.513046
C179 O182 1.244554
C179 N183 1.353154
C180 N185 1.352955
C180 O181 1.244572
N183 H188 1.039028
N183 C184 1.447732
C184 H195 1.110326
C184 H193 1.105583
C184 H194 1.109438
N185 H189 1.039018
N185 C186 1.447515
C186 H197 1.105563
C186 H196 1.110258
C186 H198 1.109318
N199 C200 1.215098
C200 O201 1.205618

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x -1229.126985 1230.578327 1.451341
y 7382.244652 -7395.425196 -13.180544
z 5409.972036 -5417.169062 -7.197027
μ [Debye] 38.3484

Quadrupole moment

NUC ELEC TOTAL
xx 19689.599199 -20205.324191 -515.724993
yy 163333.894807 -164205.873966 -871.979160
zz 54803.348530 -55363.897009 -560.548479
xy -8851.177773 8863.942106 12.764332
xz -10384.416680 10397.230118 12.813438
yz 57390.525809 -57501.870348 -111.344539
1/3 trace -649.417544
Anisotropy 388.756709

Orbitals specifications

Serial 1
Label a
Occupied orbitals 394
Secondary orbitals 1619
Number of basis functions 2013

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -4767.180004381 Eh
Empirical dispersive energy correction -0.618567280


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