GENERAL INFO

Title: IP_NO3_C_GEOMETRYB
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69778
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 C2 1.520262
C1 C78 1.551911
C1 C58 1.539063
C1 C39 1.518967
C2 N6 1.384100
C2 C3 1.395080
C3 C4 1.431271
C3 H18 1.094427
C4 C5 1.393145
C4 H19 1.094643
C5 N6 1.385823
C5 C14 1.521448
N6 H33 1.028013
C7 C15 1.543151
C7 C42 1.516802
C7 C64 1.544958
C7 C8 1.521560
C8 C9 1.393180
C8 N12 1.385927
C9 H20 1.094573
C9 C10 1.431059
C10 H21 1.094389
C10 C11 1.395081
C11 C13 1.520388
C11 N12 1.384409
N12 H32 1.028395
C13 C79 1.551882
C13 C61 1.539088
C13 C34 1.519192
C14 C17 1.543284
C14 C37 1.516876
C14 C16 1.544749
C15 C24 1.407024
C15 C28 1.411526
C16 H23 1.106304
C16 H67 1.107059
C16 H22 1.106153
C17 C50 1.406947
C17 C51 1.411704
C24 C25 1.403397
C24 H29 1.100097
C25 C26 1.403148
C25 H170 1.101714
C26 N69 1.422529
C26 C27 1.405798
C27 C28 1.394740
C27 H30 1.097456
C28 H31 1.099719
C34 C35 1.394536
C34 N38 1.385606
C35 H44 1.094145
C35 C36 1.429451
C36 H45 1.094354
C36 C37 1.393210
C37 N38 1.386641
N38 H46 1.029059
C39 C40 1.394457
C39 N43 1.385749
C40 H47 1.094147
C40 C41 1.429228
C41 C42 1.393215
C41 H48 1.094345
C42 N43 1.386601
N43 H49 1.029204
C50 H55 1.100000
C50 C54 1.402722
C51 C52 1.395171
C51 H56 1.099736
C52 C53 1.405371
C52 H57 1.097565
C53 C54 1.403448
C53 N70 1.421449
C54 H171 1.101781
C58 H60 1.107208
C58 H68 1.107050
C58 H59 1.106824
C61 H71 1.107080
C61 H63 1.107254
C61 H62 1.106855
C64 H66 1.106294
C64 H65 1.106162
C64 H72 1.107076
N69 N74 1.356734
N69 C159 1.368304
N70 N75 1.357316
N70 C158 1.366894
N73 O202 1.229682
N73 O200 1.280108
N73 O201 1.280270
N74 N76 1.307901
N75 N77 1.308955
N76 C155 1.377886
N77 C154 1.377345
C78 H82 1.108441
C78 H81 1.106700
C78 H80 1.108819
C79 H84 1.106491
C79 H85 1.108475
C79 H83 1.108704
C86 C87 1.522704
C86 C162 1.557089
C86 C143 1.540594
C86 C124 1.523701
C87 N91 1.385796
C87 C88 1.399216
C88 H103 1.094542
C88 C89 1.430718
C89 H104 1.094496
C89 C90 1.396102
C90 C99 1.521001
C90 N91 1.384776
N91 H118 1.038773
C92 C149 1.547330
C92 C93 1.521108
C92 C100 1.542011
C92 C127 1.523420
C93 C94 1.395995
C93 N97 1.384898
C94 C95 1.430687
C94 H105 1.094396
C95 H106 1.094609
C95 C96 1.399288
C96 C98 1.522666
C96 N97 1.385766
N97 H117 1.039065
C98 C163 1.556955
C98 C146 1.540315
C98 C119 1.523507
C99 C101 1.547241
C99 C102 1.542775
C99 C122 1.524212
C100 C113 1.409018
C100 C109 1.409692
C101 H152 1.107856
C101 H108 1.106134
C101 H107 1.105863
C102 C136 1.408922
C102 C135 1.409912
C109 H114 1.099157
C109 C110 1.393858
C110 H172 1.098740
C110 C111 1.410616
C111 C112 1.409386
C111 C154 1.462434
C112 H115 1.099729
C112 C113 1.401716
C113 H116 1.099967
C119 C120 1.399472
C119 N123 1.385148
C120 H129 1.094608
C120 C121 1.431944
C121 C122 1.395027
C121 H130 1.094396
C122 N123 1.385125
N123 H131 1.037341
C124 C125 1.399499
C124 N128 1.385133
C125 H132 1.094733
C125 C126 1.431870
C126 C127 1.394946
C126 H133 1.094532
C127 N128 1.385246
N128 H134 1.037542
C135 H140 1.099435
C135 C139 1.392973
C136 C137 1.403430
C136 H141 1.099595
C137 H142 1.099807
C137 C138 1.409089
C138 C139 1.411836
C138 C155 1.464655
C139 H173 1.098671
C143 H153 1.106664
C143 H144 1.107011
C143 H145 1.106663
C146 H156 1.106555
C146 H147 1.106921
C146 H148 1.106471
C149 H157 1.107802
C149 H151 1.105914
C149 H150 1.105931
C154 C158 1.395177
C155 C159 1.396255
C158 H160 1.091701
C159 H161 1.092011
C162 H165 1.105543
C162 H164 1.108625
C162 H166 1.108380
C163 H169 1.108480
C163 H167 1.108531
C163 H168 1.105343
C174 H191 1.099014
C174 C179 1.403350
C174 C175 1.403397
C175 C181 1.514312
C175 C176 1.397918
C176 H192 1.094054
C176 N177 1.372118
N177 O188 1.319119
N177 C178 1.371717
C178 C179 1.397967
C178 H193 1.094125
C179 C180 1.513943
C180 O183 1.243378
C180 N184 1.354189
C181 N186 1.353989
C181 O182 1.243656
N184 H189 1.039622
N184 C185 1.447404
C185 H194 1.110504
C185 H195 1.105936
C185 H196 1.109694
N186 H190 1.039418
N186 C187 1.447602
C187 H197 1.110645
C187 H198 1.105932
C187 H199 1.109533
N203 C206 1.522238
N203 C204 1.528694
N203 C207 1.522315
N203 C205 1.528300
C204 C209 1.516169
C204 H219 1.104426
C204 H208 1.105991
C205 H210 1.104948
C205 C212 1.516240
C205 H211 1.106107
C206 H214 1.106218
C206 H215 1.106031
C206 C213 1.516398
C207 H217 1.106019
C207 C216 1.515758
C207 H218 1.106233
C209 H220 1.103777
C209 H221 1.107440
C209 H222 1.107577
C212 H225 1.107571
C212 H223 1.103634
C212 H224 1.107223
C213 H226 1.107580
C213 H228 1.106967
C213 H227 1.106797
C216 H231 1.106910
C216 H229 1.107534
C216 H230 1.107045

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -1272.480449 1272.570308 0.089859
y 9576.209169 -9565.030776 11.178392
z 6164.244749 -6163.799081 0.445668
μ [Debye] 28.4361

Quadrupole moment

NUC ELEC TOTAL
xx 20074.413535 -20614.211367 -539.797832
yy 232590.743107 -232804.512980 -213.769873
zz 61260.131076 -61787.393409 -527.262333
xy -13803.859581 13790.838099 -13.021482
xz -11011.681761 11012.785973 1.104212
yz 72111.825401 -72023.531429 88.293972
1/3 trace -426.943346
Anisotropy 355.336821

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 -5250.680478099 Eh
Empirical dispersive energy correction -0.712395712


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