GENERAL INFO

Title: OI_Homocomplex_4a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96458
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C138H112N24O2
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 H2 1.035015
N1 C13 1.385691
N1 C18 1.385338
N3 C56 1.381745
N3 H4 1.034552
N3 C61 1.381504
N5 H6 1.035076
N5 C101 1.385602
N5 C106 1.385427
N7 C111 1.384773
N7 H8 1.033733
N7 C116 1.385144
N9 C25 1.398031
N9 C30 1.291923
N10 C42 1.293042
N10 C44 1.400244
N11 C69 1.400534
N11 C74 1.292614
N12 C88 1.401382
N12 C86 1.292845
C13 C14 1.395694
C13 C117 1.522053
C14 H15 1.095845
C14 C16 1.429589
C16 H17 1.095675
C16 C18 1.395654
C18 C19 1.520956
C19 C56 1.520713
C19 C20 1.547628
C19 C53 1.548386
C20 C21 1.407059
C20 C28 1.413609
C21 C23 1.400281
C21 H22 1.097463
C23 C25 1.414126
C23 H24 1.101943
C25 C26 1.415750
C26 C28 1.397380
C26 H27 1.100827
C28 H29 1.101737
C30 H31 1.118177
C30 C32 1.462706
C32 C40 1.418723
C32 C33 1.414417
C33 H34 1.102779
C33 C35 1.396788
C35 H36 1.102793
C35 C37 1.414666
C37 C42 1.461626
C37 C38 1.418947
C38 H39 1.100504
C38 C40 1.391522
C40 H41 1.100578
C42 H43 1.117664
C44 C51 1.415817
C44 C45 1.414143
C45 H46 1.101498
C45 C47 1.399403
C47 C49 1.407159
C47 H48 1.097156
C49 C63 1.413407
C49 C227 1.548406
C50 C72 1.407782
C50 C65 1.413859
C50 C62 1.548369
C51 H52 1.100923
C51 C63 1.398989
C53 H54 1.110397
C53 H55 1.109442
C53 H246 1.109168
C56 C57 1.395571
C57 H58 1.096010
C57 C59 1.431617
C59 C61 1.396114
C59 H60 1.096141
C61 C62 1.519666
C62 C98 1.548037
C62 C101 1.521671
C63 H64 1.101815
C65 C67 1.399702
C65 H66 1.101763
C67 H68 1.100691
C67 C69 1.416913
C69 C70 1.415099
C70 H71 1.101284
C70 C72 1.400122
C72 H73 1.098410
C74 H75 1.117985
C74 C76 1.463741
C76 C84 1.415121
C76 C77 1.419437
C77 C79 1.392550
C77 H78 1.100830
C79 H80 1.100638
C79 C81 1.419360
C81 C82 1.414726
C81 C86 1.464129
C82 C84 1.397042
C82 H83 1.102613
C84 H85 1.102669
C86 H87 1.117937
C88 C89 1.416388
C88 C96 1.414619
C89 C91 1.398842
C89 H90 1.100778
C91 H92 1.101750
C91 C93 1.414078
C93 C237 1.549055
C93 C94 1.407584
C94 H95 1.098294
C94 C96 1.401661
C96 H97 1.101773
C98 H99 1.110337
C98 H248 1.109544
C98 H100 1.109328
C101 C102 1.395726
C102 H103 1.095736
C102 C104 1.429654
C104 C106 1.395438
C104 H105 1.095730
C106 C107 1.522479
C107 C111 1.520519
C107 C169 1.545336
C107 C108 1.548969
C108 H109 1.109380
C108 H110 1.109005
C108 H245 1.110515
C111 C112 1.394928
C112 H113 1.095732
C112 C114 1.429917
C114 C116 1.395479
C114 H115 1.095745
C116 C117 1.520469
C117 C213 1.547598
C117 C118 1.548475
C118 H120 1.109333
C118 H119 1.109227
C118 H247 1.110405
N121 C133 1.385181
N121 H122 1.034593
N121 C138 1.385608
N123 C176 1.385702
N123 H124 1.033232
N123 C181 1.385427
N125 C221 1.385485
N125 H126 1.034698
N125 C226 1.385769
N127 C231 1.381312
N127 H128 1.034282
N127 C236 1.381003
N129 C150 1.293307
N129 C145 1.395420
N130 C164 1.394050
N130 C162 1.294178
N131 C194 1.293538
N131 C189 1.397169
N132 C208 1.397294
N132 C206 1.294663
C133 C134 1.396104
C133 C237 1.521930
C134 H135 1.095771
C134 C136 1.429714
C136 H137 1.095763
C136 C138 1.395705
C138 C139 1.522776
C139 C176 1.520902
C139 C140 1.546573
C139 C173 1.548349
C140 C141 1.409457
C140 C148 1.411171
C141 H142 1.101695
C141 C143 1.397784
C143 H144 1.102165
C143 C145 1.417091
C145 C146 1.416454
C146 C148 1.400149
C146 H147 1.101888
C148 H149 1.102310
C150 C152 1.461995
C150 H151 1.119286
C152 C153 1.413624
C152 C160 1.418823
C153 C155 1.398728
C153 H154 1.101918
C155 C157 1.413806
C155 H156 1.101363
C157 C162 1.462448
C157 C158 1.420250
C158 H159 1.100724
C158 C160 1.389894
C160 H161 1.100795
C162 H163 1.118975
C164 C171 1.416362
C164 C165 1.417028
C165 C167 1.397631
C165 H166 1.101883
C167 C169 1.409889
C167 H168 1.101488
C169 C183 1.410821
C170 C185 1.411977
C170 C192 1.409803
C170 C182 1.548148
C171 H172 1.101984
C171 C183 1.399157
C173 H175 1.109411
C173 H174 1.110544
C173 H244 1.109165
C176 C177 1.395125
C177 H178 1.095533
C177 C179 1.430049
C179 C181 1.395108
C179 H180 1.095661
C181 C182 1.521055
C182 C218 1.549183
C182 C221 1.522550
C183 H184 1.101976
C185 C187 1.400536
C185 H186 1.102475
C187 C189 1.417591
C187 H188 1.101709
C189 C190 1.417160
C190 C192 1.399180
C190 H191 1.101660
C192 H193 1.101160
C194 C196 1.464560
C194 H195 1.119365
C196 C197 1.419537
C196 C204 1.414433
C197 C199 1.391468
C197 H198 1.100996
C199 H200 1.100986
C199 C201 1.419775
C201 C202 1.414378
C201 C206 1.462870
C202 C204 1.398668
C202 H203 1.101302
C204 H205 1.102226
C206 H207 1.119460
C208 C209 1.417439
C208 C216 1.417260
C209 C211 1.401552
C209 H210 1.101591
C211 C213 1.411798
C211 H212 1.102293
C213 C214 1.410424
C214 H215 1.101518
C214 C216 1.398333
C216 H217 1.101682
C218 H220 1.109301
C218 H219 1.110439
C218 H242 1.109255
C221 C222 1.395948
C222 H223 1.095763
C222 C224 1.429689
C224 C226 1.395488
C224 H225 1.095635
C226 C227 1.522142
C227 C231 1.520553
C227 C228 1.547932
C228 H243 1.109224
C228 H230 1.109491
C228 H229 1.110378
C231 C232 1.396122
C232 H233 1.095955
C232 C234 1.432007
C234 C236 1.396097
C234 H235 1.096225
C236 C237 1.520580
C237 C238 1.548311
C238 H241 1.109490
C238 H239 1.109434
C238 H240 1.110384
O249 N250 1.324811
N250 C251 1.363217
N250 C258 1.364725
C251 C253 1.385770
C251 H252 1.096162
C253 C255 1.412318
C253 H254 1.098847
C255 N260 1.396965
C255 C256 1.410523
C256 C258 1.387313
C256 H257 1.098559
C258 H259 1.097739
N260 N261 1.241609
N261 N262 1.147872
O263 N264 1.323307
N264 C272 1.363765
N264 C265 1.363552
C265 H266 1.098270
C265 C267 1.388808
C267 H268 1.099653
C267 C269 1.411708
C269 C270 1.409912
C269 N274 1.396330
C270 C272 1.382897
C270 H271 1.097473
C272 H273 1.095424
N274 N275 1.236951
N275 N276 1.149581

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 85.485169 -86.617400 -1.132231
y -437.826657 437.720346 -0.106311
z -487.007303 487.073911 0.066608
μ [Debye] 2.8955

Quadrupole moment

NUC ELEC TOTAL
xx 27849.120544 -28554.718166 -705.597622
yy 120139.271846 -120903.827821 -764.555975
zz 112896.046267 -113654.535623 -758.489356
xy -1022.073274 1020.094670 -1.978603
xz 444.635806 -440.079637 4.556170
yz 87654.365449 -87731.421175 -77.055727
1/3 trace -742.880984
Anisotropy 145.058572

Orbitals specifications

Serial 1
Label a
Occupied orbitals 562
Secondary orbitals 1958
Number of basis functions 2520

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -6786.596126736 Eh
Empirical dispersive energy correction -0.956832849


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