GENERAL INFO

Title: Anionic_NO3_C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69797
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C89H89N18O6
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 C2 1.520060
C1 C78 1.551618
C1 C39 1.518756
C1 C58 1.539022
C2 C3 1.395357
C2 N6 1.383667
C3 H18 1.094521
C3 C4 1.431407
C4 C5 1.393262
C4 H19 1.094761
C5 N6 1.385226
C5 C14 1.521305
N6 H33 1.029337
C7 C42 1.516888
C7 C15 1.543284
C7 C64 1.544587
C7 C8 1.521456
C8 C9 1.393242
C8 N12 1.385231
C9 H20 1.094713
C9 C10 1.431446
C10 H21 1.094508
C10 C11 1.395358
C11 C13 1.520086
C11 N12 1.383648
N12 H32 1.029278
C13 C34 1.518854
C13 C61 1.539002
C13 C79 1.551625
C14 C17 1.543142
C14 C37 1.517071
C14 C16 1.544574
C15 C28 1.411417
C15 C24 1.406693
C16 H23 1.106406
C16 H67 1.107312
C16 H22 1.106242
C17 C50 1.406615
C17 C51 1.411487
C24 C25 1.403226
C24 H29 1.100028
C25 H170 1.102142
C25 C26 1.403408
C26 N69 1.419601
C26 C27 1.405856
C27 C28 1.394629
C27 H30 1.097445
C28 H31 1.099795
C34 N38 1.385456
C34 C35 1.394702
C35 C36 1.429439
C35 H44 1.094286
C36 H45 1.094454
C36 C37 1.393384
C37 N38 1.386284
N38 H46 1.030663
C39 N43 1.385419
C39 C40 1.394681
C40 C41 1.429388
C40 H47 1.094285
C41 C42 1.393275
C41 H48 1.094476
C42 N43 1.386309
N43 H49 1.030481
C50 H55 1.100017
C50 C54 1.402850
C51 C52 1.395010
C51 H56 1.099773
C52 H57 1.097527
C52 C53 1.405682
C53 N70 1.419444
C53 C54 1.403491
C54 H171 1.102127
C58 H59 1.107026
C58 H68 1.107118
C58 H60 1.107211
C61 H62 1.107041
C61 H71 1.107159
C61 H63 1.107263
C64 H72 1.107343
C64 H65 1.106269
C64 H66 1.106419
N69 N74 1.358329
N69 C159 1.368492
N70 C158 1.368200
N70 N75 1.358404
N73 O202 1.314517
N73 O201 1.242151
N73 O200 1.241773
N74 N76 1.308413
N75 N77 1.308999
N76 C155 1.379050
N77 C154 1.378841
C78 H82 1.108354
C78 H81 1.106446
C78 H80 1.108711
C79 H84 1.106302
C79 H85 1.108379
C79 H83 1.108605
C86 C162 1.555894
C86 C124 1.521705
C86 C87 1.519839
C86 C143 1.538712
C87 N91 1.381875
C87 C88 1.396733
C88 H103 1.094709
C88 C89 1.430991
C89 H104 1.094952
C89 C90 1.395078
C90 C99 1.517846
C90 N91 1.382331
N91 H118 1.033805
C92 C100 1.545837
C92 C93 1.518219
C92 C149 1.545356
C92 C127 1.523132
C93 C94 1.394952
C93 N97 1.382245
C94 C95 1.431130
C94 H105 1.094873
C95 H106 1.094767
C95 C96 1.396646
C96 N97 1.381677
C96 C98 1.519855
N97 H117 1.033841
C98 C119 1.521722
C98 C163 1.555788
C98 C146 1.538556
C99 C102 1.546179
C99 C101 1.545313
C99 C122 1.523562
C100 C113 1.409129
C100 C109 1.410853
C101 H152 1.107580
C101 H108 1.106606
C101 H107 1.106574
C102 C135 1.411225
C102 C136 1.408766
C109 H114 1.099549
C109 C110 1.393872
C110 H172 1.098971
C110 C111 1.411631
C111 C154 1.462600
C111 C112 1.408882
C112 C113 1.401844
C112 H115 1.100198
C113 H116 1.099540
C119 C120 1.397177
C119 N123 1.380965
C120 H129 1.094760
C120 C121 1.432196
C121 C122 1.394833
C121 H130 1.095091
C122 N123 1.382280
N123 H131 1.032980
C124 C125 1.397118
C124 N128 1.381113
C125 H132 1.094752
C125 C126 1.431957
C126 C127 1.394864
C126 H133 1.095083
C127 N128 1.382520
N128 H134 1.033194
C135 H140 1.099622
C135 C139 1.393050
C136 C137 1.402946
C136 H141 1.099449
C137 H142 1.100150
C137 C138 1.408534
C138 C139 1.412062
C138 C155 1.463215
C139 H173 1.098916
C143 H153 1.107447
C143 H144 1.107644
C143 H145 1.107334
C146 H148 1.107245
C146 H156 1.107433
C146 H147 1.107541
C149 H157 1.107578
C149 H151 1.106517
C149 H150 1.106635
C154 C158 1.395718
C155 C159 1.395872
C158 H160 1.091854
C159 H161 1.091963
C162 H165 1.108443
C162 H164 1.109277
C162 H166 1.109529
C163 H168 1.108299
C163 H167 1.109158
C163 H169 1.109551
C174 C175 1.404701
C174 H191 1.101216
C174 C179 1.404705
C175 C176 1.398849
C175 C181 1.513847
C176 H192 1.093874
C176 N177 1.369773
N177 O188 1.323866
N177 C178 1.369737
C178 H193 1.094005
C178 C179 1.399132
C179 C180 1.513867
C180 O183 1.245337
C180 N184 1.351326
C181 O182 1.245472
C181 N186 1.351025
N184 H189 1.037800
N184 C185 1.448794
C185 H195 1.105642
C185 H194 1.110707
C185 H196 1.108295
N186 H190 1.037748
N186 C187 1.448620
C187 H197 1.110554
C187 H198 1.105489
C187 H199 1.108218

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x -1172.070521 1173.524100 1.453579
y 7351.467458 -7364.001378 -12.533920
z 5574.434598 -5581.556818 -7.122220
μ [Debye] 36.8280

Quadrupole moment

NUC ELEC TOTAL
xx 19408.080646 -19927.597370 -519.516724
yy 163463.773267 -164319.313316 -855.540049
zz 56090.528575 -56652.749096 -562.220521
xy -10759.996943 10778.147398 18.150454
xz -10208.639854 10220.337197 11.697343
yz 54292.642819 -54388.679661 -96.036841
1/3 trace -645.759098
Anisotropy 359.796946

Orbitals specifications

Serial 1
Label a
Occupied orbitals 399
Secondary orbitals 1628
Number of basis functions 2027

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -4879.350435635 Eh
Empirical dispersive energy correction -0.619338890


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