GENERAL INFO

Title: OI_3CH3CN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96464
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C134H113N19
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
N1 C13 1.383346
N1 H2 1.026454
N1 C18 1.384262
N3 C56 1.384731
N3 H4 1.026893
N3 C61 1.384469
N5 C101 1.383380
N5 H6 1.026480
N5 C106 1.384256
N7 C111 1.384597
N7 H8 1.026772
N7 C116 1.383992
N9 C25 1.400502
N9 C30 1.290482
N10 C42 1.291284
N10 C44 1.403195
N11 C69 1.396322
N11 C74 1.291708
N12 C88 1.396299
N12 C86 1.293237
C13 C14 1.394590
C13 C117 1.520174
C14 H15 1.096000
C14 C16 1.431405
C16 H17 1.095744
C16 C18 1.395688
C18 C19 1.518059
C19 C56 1.521924
C19 C20 1.550435
C19 C53 1.546438
C20 C21 1.405918
C20 C28 1.414051
C21 H22 1.097980
C21 C23 1.401521
C23 H24 1.102156
C23 C25 1.413912
C25 C26 1.415992
C26 C28 1.396839
C26 H27 1.101138
C28 H29 1.102649
C30 C32 1.464490
C30 H31 1.118857
C32 C40 1.419241
C32 C33 1.413876
C33 C35 1.396205
C33 H34 1.102940
C35 H36 1.103005
C35 C37 1.413842
C37 C42 1.464414
C37 C38 1.419460
C38 H39 1.101822
C38 C40 1.395079
C40 H41 1.100893
C42 H43 1.118576
C44 C51 1.415539
C44 C45 1.413657
C45 H46 1.102333
C45 C47 1.402739
C47 H48 1.098076
C47 C49 1.405763
C49 C63 1.413765
C49 C227 1.550308
C50 C65 1.408693
C50 C72 1.413428
C50 C62 1.549762
C51 H52 1.101060
C51 C63 1.397391
C53 H54 1.110587
C53 H55 1.109368
C53 H246 1.109217
C56 C57 1.394176
C57 H58 1.096079
C57 C59 1.431799
C59 C61 1.394874
C59 H60 1.096102
C61 C62 1.518927
C62 C101 1.520355
C62 C98 1.546701
C63 H64 1.102537
C65 C67 1.399060
C65 H66 1.098272
C67 C69 1.413479
C67 H68 1.100351
C69 C70 1.420333
C70 C72 1.397406
C70 H71 1.101831
C72 H73 1.102927
C74 H75 1.119168
C74 C76 1.460614
C76 C84 1.411063
C76 C77 1.420378
C77 C79 1.390230
C77 H78 1.101112
C79 H80 1.101515
C79 C81 1.421954
C81 C82 1.412261
C81 C86 1.459990
C82 C84 1.397042
C82 H83 1.101636
C84 H85 1.101077
C86 H87 1.118912
C88 C89 1.412949
C88 C96 1.420488
C89 C91 1.398644
C89 H90 1.100088
C91 H92 1.097967
C91 C93 1.407868
C93 C237 1.549353
C93 C94 1.414548
C94 C96 1.396939
C94 H95 1.102960
C96 H97 1.101638
C98 H100 1.109509
C98 H99 1.110629
C98 H248 1.109380
C101 C102 1.394695
C102 C104 1.431546
C102 H103 1.096008
C104 H105 1.095714
C104 C106 1.395760
C106 C107 1.518216
C107 C111 1.522437
C107 C169 1.550667
C107 C108 1.546064
C108 H109 1.109411
C108 H110 1.109280
C108 H245 1.110517
C111 C112 1.394250
C112 H113 1.096108
C112 C114 1.432033
C114 C116 1.395085
C114 H115 1.096163
C116 C117 1.519321
C117 C213 1.549493
C117 C118 1.546891
C118 H120 1.109395
C118 H119 1.109535
C118 H247 1.110764
N121 H122 1.025810
N121 C133 1.383797
N121 C138 1.384017
N123 C176 1.384831
N123 H124 1.026481
N123 C181 1.384856
N125 C221 1.383797
N125 H126 1.025890
N125 C226 1.384271
N127 C231 1.384908
N127 H128 1.026270
N127 C236 1.385419
N129 C145 1.405679
N129 C150 1.291110
N130 C164 1.403030
N130 C162 1.290272
N131 C189 1.395410
N131 C194 1.292117
N132 C206 1.290612
N132 C208 1.395842
C133 C134 1.394624
C133 C237 1.520258
C134 C136 1.431458
C134 H135 1.096024
C136 H137 1.095706
C136 C138 1.395420
C138 C139 1.517766
C139 C176 1.522204
C139 C140 1.550096
C139 C173 1.546262
C140 C141 1.405612
C140 C148 1.413550
C141 C143 1.402530
C141 H142 1.098174
C143 C145 1.412000
C143 H144 1.101798
C145 C146 1.414759
C146 H147 1.100784
C146 C148 1.397292
C148 H149 1.102482
C150 H151 1.118365
C150 C152 1.464610
C152 C160 1.419214
C152 C153 1.413935
C153 C155 1.395380
C153 H154 1.102978
C155 C157 1.413844
C155 H156 1.102960
C157 C158 1.419112
C157 C162 1.464904
C158 H159 1.101161
C158 C160 1.395827
C160 H161 1.101340
C162 H163 1.118553
C164 C171 1.415413
C164 C165 1.412599
C165 H166 1.101670
C165 C167 1.401844
C167 H168 1.097825
C167 C169 1.405567
C169 C183 1.414090
C170 C185 1.408382
C170 C192 1.413574
C170 C182 1.548639
C171 H172 1.100983
C171 C183 1.396939
C173 H175 1.109423
C173 H174 1.110530
C173 H244 1.109290
C176 C177 1.393944
C177 H178 1.096059
C177 C179 1.432137
C179 C181 1.394737
C179 H180 1.096117
C181 C182 1.519465
C182 C218 1.546733
C182 C221 1.520171
C183 H184 1.102576
C185 C187 1.398325
C185 H186 1.098526
C187 H188 1.099404
C187 C189 1.412984
C189 C190 1.420006
C190 C192 1.397426
C190 H191 1.101777
C192 H193 1.102775
C194 C196 1.460125
C194 H195 1.119914
C196 C197 1.421613
C196 C204 1.412103
C197 H198 1.101473
C197 C199 1.391502
C199 H200 1.101390
C199 C201 1.419914
C201 C202 1.410712
C201 C206 1.460683
C202 C204 1.395868
C202 H203 1.100817
C204 H205 1.101557
C206 H207 1.119356
C208 C209 1.413352
C208 C216 1.420033
C209 C211 1.399045
C209 H210 1.099949
C211 C213 1.409125
C211 H212 1.098588
C213 C214 1.412813
C214 H215 1.102761
C214 C216 1.398030
C216 H217 1.101854
C218 H220 1.109502
C218 H219 1.110745
C218 H242 1.109389
C221 C222 1.394521
C222 C224 1.431330
C222 H223 1.096002
C224 C226 1.395539
C224 H225 1.095689
C226 C227 1.518049
C227 C231 1.521706
C227 C228 1.546689
C228 H243 1.109292
C228 H230 1.109373
C228 H229 1.110369
C231 C232 1.393731
C232 H233 1.096064
C232 C234 1.431870
C234 C236 1.394632
C234 H235 1.096063
C236 C237 1.519069
C237 C238 1.546370
C238 H241 1.109412
C238 H239 1.109355
C238 H240 1.110776
C249 N250 1.171760
C249 C251 1.448357
C251 H252 1.110257
C251 H253 1.107775
C251 H254 1.109531
C255 C257 1.450689
C255 N256 1.171070
C257 H260 1.111805
C257 H259 1.109564
C257 H258 1.112176
C261 N262 1.170214
C261 C263 1.456472
C263 H266 1.110252
C263 H264 1.109061
C263 H265 1.109261

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 30.121486 -30.053430 0.068056
y -3.262105 2.663777 -0.598328
z -5.706359 4.879241 -0.827118
μ [Debye] 2.6005

Quadrupole moment

NUC ELEC TOTAL
xx 24221.775672 -24890.063828 -668.288156
yy 117732.929893 -118435.994920 -703.065026
zz 109694.406152 -110390.383624 -695.977472
xy 405.879674 -398.123464 7.756211
xz -1621.527314 1614.361303 -7.166011
yz 85809.107190 -85886.135192 -77.028002
1/3 trace -689.110218
Anisotropy 138.375041

Orbitals specifications

Serial 1
Label a
Occupied orbitals 525
Secondary orbitals 1843
Number of basis functions 2368

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -6210.978675560 Eh
Empirical dispersive energy correction -0.883810343


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