GENERAL INFO

Title: IP_NO3_C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69786
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C97H109N19O6
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 C78 1.551965
C1 C2 1.520282
C1 C58 1.539179
C1 C39 1.518983
C2 C3 1.395025
C2 N6 1.384335
C3 H18 1.094449
C3 C4 1.431154
C4 H19 1.094618
C4 C5 1.393079
C5 N6 1.385935
C5 C14 1.521337
N6 H33 1.028026
C7 C15 1.543104
C7 C42 1.516877
C7 C64 1.545113
C7 C8 1.521535
C8 C9 1.392998
C8 N12 1.385965
C9 H20 1.094664
C9 C10 1.431206
C10 H21 1.094420
C10 C11 1.395127
C11 C13 1.520288
C11 N12 1.384433
N12 H32 1.028083
C13 C79 1.551987
C13 C34 1.519115
C13 C61 1.539183
C14 C17 1.543006
C14 C37 1.516968
C14 C16 1.544949
C15 C24 1.406967
C15 C28 1.411566
C16 H23 1.106327
C16 H67 1.107066
C16 H22 1.106192
C17 C50 1.406920
C17 C51 1.411624
C24 C25 1.403236
C24 H29 1.099967
C25 C26 1.403183
C25 H170 1.101602
C26 N69 1.422176
C26 C27 1.405732
C27 C28 1.394797
C27 H30 1.097494
C28 H31 1.099756
C34 C35 1.394472
C34 N38 1.385789
C35 C36 1.429431
C35 H44 1.094247
C36 H45 1.094336
C36 C37 1.393244
C37 N38 1.386689
N38 H46 1.029036
C39 C40 1.394527
C39 N43 1.385805
C40 H47 1.094184
C40 C41 1.429320
C41 C42 1.393070
C41 H48 1.094394
C42 N43 1.386729
N43 H49 1.029008
C50 H55 1.099967
C50 C54 1.402687
C51 C52 1.395180
C51 H56 1.099717
C52 C53 1.405460
C52 H57 1.097516
C53 N70 1.421773
C53 C54 1.403289
C54 H171 1.101673
C58 H60 1.107180
C58 H68 1.107049
C58 H59 1.106818
C61 H63 1.107264
C61 H62 1.106855
C61 H71 1.107112
C64 H66 1.106356
C64 H65 1.106238
C64 H72 1.107093
N69 N74 1.356885
N69 C159 1.367896
N70 C158 1.367293
N70 N75 1.357090
N73 O202 1.332836
N73 O201 1.235076
N73 O200 1.235794
N74 N76 1.308310
N75 N77 1.308977
N76 C155 1.378106
N77 C154 1.377614
C78 H81 1.106780
C78 H82 1.108422
C78 H80 1.108768
C79 H84 1.106626
C79 H85 1.108482
C79 H83 1.108705
C86 C87 1.521415
C86 C162 1.556771
C86 C143 1.539167
C86 C124 1.522340
C87 N91 1.382971
C87 C88 1.399620
C88 H103 1.094696
C88 C89 1.431741
C89 C90 1.396148
C89 H104 1.094584
C90 C99 1.519514
C90 N91 1.383251
N91 H118 1.038493
C92 C100 1.545284
C92 C149 1.545062
C92 C93 1.519745
C92 C127 1.522559
C93 C94 1.395935
C93 N97 1.383281
C94 C95 1.431941
C94 H105 1.094573
C95 H106 1.094713
C95 C96 1.399604
C96 N97 1.382913
C96 C98 1.521258
N97 H117 1.038790
C98 C163 1.556890
C98 C146 1.538884
C98 C119 1.522252
C99 C101 1.545051
C99 C102 1.545921
C99 C122 1.522841
C100 C113 1.408509
C100 C109 1.410052
C101 H152 1.108326
C101 H108 1.106130
C101 H107 1.105910
C102 C136 1.408086
C102 C135 1.410516
C109 H114 1.099517
C109 C110 1.393602
C110 C111 1.411643
C110 H172 1.098624
C111 C112 1.409248
C111 C154 1.463455
C112 H115 1.099961
C112 C113 1.402480
C113 H116 1.099905
C119 C120 1.400057
C119 N123 1.381930
C120 H129 1.094690
C120 C121 1.433256
C121 C122 1.395349
C121 H130 1.094586
C122 N123 1.383135
N123 H131 1.037789
C124 C125 1.399996
C124 N128 1.381954
C125 H132 1.094634
C125 C126 1.432929
C126 H133 1.094683
C126 C127 1.395322
C127 N128 1.383321
N128 H134 1.037931
C135 H140 1.099700
C135 C139 1.392646
C136 C137 1.403889
C136 H141 1.099599
C137 H142 1.099732
C137 C138 1.408864
C138 C139 1.412351
C138 C155 1.464533
C139 H173 1.098687
C143 H153 1.106585
C143 H144 1.107752
C143 H145 1.106609
C146 H148 1.106524
C146 H147 1.107630
C146 H156 1.106622
C149 H151 1.105955
C149 H157 1.108278
C149 H150 1.105960
C154 C158 1.395713
C155 C159 1.396092
C158 H160 1.091959
C159 H161 1.092020
C162 H164 1.108364
C162 H166 1.108590
C162 H165 1.108217
C163 H169 1.108801
C163 H168 1.108271
C163 H167 1.108358
C174 H191 1.099920
C174 C179 1.404231
C174 C175 1.404295
C175 C181 1.513112
C175 C176 1.398394
C176 N177 1.371121
C176 H192 1.094082
N177 O188 1.318273
N177 C178 1.371090
C178 C179 1.398645
C178 H193 1.094174
C179 C180 1.513336
C180 O183 1.243740
C180 N184 1.353983
C181 O182 1.243932
C181 N186 1.353926
N184 H189 1.039153
N184 C185 1.448466
C185 H194 1.110464
C185 H195 1.105735
C185 H196 1.108760
N186 H190 1.039222
N186 C187 1.448378
C187 H197 1.110464
C187 H198 1.105747
C187 H199 1.108914
N203 C206 1.522364
N203 C204 1.528505
N203 C207 1.522777
N203 C205 1.527939
C204 H219 1.104333
C204 C209 1.516574
C204 H208 1.105709
C205 H210 1.104624
C205 C212 1.516712
C205 H211 1.105894
C206 H214 1.106200
C206 H215 1.106035
C206 C213 1.517651
C207 H217 1.106018
C207 C216 1.517089
C207 H218 1.106246
C209 H222 1.107479
C209 H220 1.103870
C209 H221 1.107372
C212 H225 1.107412
C212 H224 1.107195
C212 H223 1.103600
C213 H226 1.107685
C213 H228 1.107371
C213 H227 1.107257
C216 H229 1.107611
C216 H231 1.107351
C216 H230 1.107443

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -1269.164011 1269.244911 0.080900
y 9593.951303 -9582.857045 11.094258
z 6165.273782 -6164.802845 0.470937
μ [Debye] 28.2249

Quadrupole moment

NUC ELEC TOTAL
xx 20124.577913 -20664.091164 -539.513251
yy 231445.603589 -231663.611178 -218.007589
zz 61327.375015 -61853.774631 -526.399616
xy -13715.342898 13701.754640 -13.588258
xz -11054.967438 11056.396516 1.429077
yz 72037.932359 -71950.154208 87.778151
1/3 trace -427.973485
Anisotropy 350.709012

Orbitals specifications

Serial 1
Label a
Occupied orbitals 436
Secondary orbitals 1817
Number of basis functions 2253

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -5250.688075127 Eh
Empirical dispersive energy correction -0.713064263


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