GENERAL INFO

Title: EM_TERNARY_4b_5_TI1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113884
Program: TURBOMOLE 7.8.1
Author: Aragay, Gemma: Ballester, Pablo
Formula: C146H113N17O2
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 1.396271
C1 N5 1.386837
C1 C6 1.530065
C2 H7 1.095945
C2 C3 1.427537
C3 H8 1.095884
C3 C4 1.396182
C4 C9 1.529225
C4 N5 1.386920
N5 H206 1.033555
C6 C82 1.553984
C6 C17 1.528570
C6 C32 1.553825
C9 C36 1.552854
C9 C10 1.529123
C9 C33 1.553351
C10 N14 1.387864
C10 C11 1.396202
C11 H15 1.095712
C11 C12 1.426062
C12 H16 1.095640
C12 C13 1.396605
C13 C29 1.528826
C13 N14 1.387660
N14 H207 1.033799
C17 N21 1.388191
C17 C18 1.396413
C18 C19 1.425765
C18 H22 1.095632
C19 H23 1.095792
C19 C20 1.396043
C20 C31 1.529095
C20 N21 1.387599
N21 H208 1.033023
C24 C25 1.395976
C24 C29 1.529370
C24 N28 1.386889
C25 H30 1.095928
C25 C26 1.426856
C26 C27 1.396473
C26 H231 1.095722
C27 C31 1.527963
C27 N28 1.386779
N28 H209 1.033059
C29 C92 1.553712
C29 C34 1.553583
C31 C46 1.552005
C31 C229 1.554036
C32 H211 1.109382
C32 H210 1.109484
C32 H233 1.110073
C33 H213 1.109497
C33 H234 1.110375
C33 H212 1.109453
C34 H214 1.109451
C34 H215 1.109466
C34 H235 1.110083
C35 C40 1.399870
C35 C36 1.414439
C35 H41 1.102359
C36 C37 1.411132
C37 H42 1.101452
C37 C38 1.401871
C38 C39 1.417733
C38 H43 1.102118
C39 C40 1.418065
C39 N56 1.399897
C40 H44 1.102103
C45 C50 1.399238
C45 H51 1.103063
C45 C46 1.415297
C46 C47 1.411177
C47 H52 1.101058
C47 C48 1.401672
C48 C49 1.415955
C48 H53 1.101936
C49 N54 1.402039
C49 C50 1.420880
C50 H55 1.102246
N54 C58 1.293513
N56 C57 1.293301
C57 C70 1.466190
C57 H241 1.118872
C58 H242 1.118972
C58 C61 1.466310
C59 H65 1.101636
C59 C64 1.426877
C59 C60 1.394394
C60 C61 1.419935
C60 H66 1.101761
C61 C62 1.416772
C62 C63 1.396480
C62 H67 1.103591
C63 H68 1.100899
C63 C64 1.422045
C64 C80 1.423215
C69 H75 1.103804
C69 C70 1.416378
C69 C74 1.398200
C70 C71 1.418885
C71 H76 1.101642
C71 C72 1.392665
C72 C73 1.426913
C72 H77 1.100621
C73 C74 1.421635
C73 C78 1.422694
C74 H79 1.101300
C78 C182 1.234384
C80 C180 1.235120
C81 C82 1.410927
C81 H87 1.100867
C81 C86 1.403879
C82 C83 1.415904
C83 H88 1.102781
C83 C84 1.399896
C84 C85 1.418640
C84 H89 1.101855
C85 N102 1.401914
C85 C86 1.417271
C86 H90 1.102329
C91 H97 1.102578
C91 C92 1.415462
C91 C96 1.399594
C92 C93 1.410811
C93 H98 1.101126
C93 C94 1.404149
C94 H99 1.102350
C94 C95 1.417656
C95 C96 1.418587
C95 N100 1.401117
C96 H101 1.101924
N100 C104 1.292984
N102 C103 1.293817
C103 C116 1.467925
C103 H243 1.118739
C104 H244 1.118656
C104 C107 1.468353
C105 C106 1.398422
C105 H111 1.101191
C105 C110 1.421835
C106 C107 1.416368
C106 H112 1.103738
C107 C108 1.418875
C108 H113 1.101678
C108 C109 1.393347
C109 C110 1.426819
C109 H114 1.101285
C110 C126 1.424566
C115 H121 1.103893
C115 C116 1.416798
C115 C120 1.398419
C116 C117 1.419205
C117 H122 1.101722
C117 C118 1.393261
C118 C119 1.427210
C118 H123 1.100718
C119 C124 1.423605
C119 C120 1.422114
C120 H125 1.101232
C124 C202 1.235227
C126 C204 1.235453
C127 C132 1.528669
C127 N131 1.387901
C127 C128 1.396105
C128 C129 1.426552
C128 H133 1.095750
C129 C130 1.395870
C129 H134 1.095785
C130 N131 1.387083
C130 C135 1.528782
N131 H216 1.032769
C132 C184 1.552579
C132 C158 1.554995
C132 C143 1.528846
C135 C162 1.551088
C135 C136 1.528551
C135 C159 1.554389
C136 N140 1.387878
C136 C137 1.395843
C137 H141 1.095577
C137 C138 1.425422
C138 H142 1.095584
C138 C139 1.396329
C139 N140 1.388309
C139 C155 1.528184
N140 H217 1.032552
C143 C144 1.396192
C143 N147 1.389143
C144 C145 1.424858
C144 H148 1.095472
C145 C146 1.396100
C145 H149 1.095420
C146 C157 1.529000
C146 N147 1.388952
N147 H218 1.032822
C150 C151 1.396026
C150 C155 1.528590
C150 N154 1.387268
C151 H156 1.095702
C151 C152 1.426772
C152 H219 1.095790
C152 C153 1.396121
C153 C157 1.529140
C153 N154 1.387758
N154 H220 1.033150
C155 C194 1.552160
C155 C160 1.554933
C157 C172 1.552790
C157 C205 1.554885
C158 H222 1.109283
C158 H236 1.109998
C158 H221 1.109361
C159 H223 1.109294
C159 H237 1.110045
C159 H224 1.109538
C160 H226 1.109425
C160 H238 1.109938
C160 H225 1.109371
C161 H167 1.102221
C161 C166 1.399855
C161 C162 1.413777
C162 C163 1.411874
C163 H168 1.101526
C163 C164 1.399970
C164 H169 1.101360
C164 C165 1.420480
C165 C182 1.424724
C165 C166 1.421114
C166 H170 1.101696
C171 C172 1.411921
C171 H177 1.101720
C171 C176 1.401296
C172 C173 1.414314
C173 C174 1.398896
C173 H178 1.102439
C174 H179 1.101793
C174 C175 1.421870
C175 C180 1.425369
C175 C176 1.420354
C176 H181 1.101538
C183 C188 1.401238
C183 H189 1.101650
C183 C184 1.411973
C184 C185 1.414938
C185 H190 1.102226
C185 C186 1.400024
C186 C187 1.422496
C186 H191 1.101807
C187 C188 1.420787
C187 C204 1.426679
C188 H192 1.101368
C193 H199 1.102403
C193 C194 1.414894
C193 C198 1.400269
C194 C195 1.412100
C195 H200 1.101441
C195 C196 1.400898
C196 C197 1.420898
C196 H201 1.101254
C197 C202 1.425750
C197 C198 1.422350
C198 H203 1.101951
C205 H227 1.109282
C205 H239 1.110092
C205 H228 1.109406
C229 H230 1.109358
C229 H232 1.109475
C229 H240 1.110181
N245 N246 1.155279
N245 N249 1.231281
C247 C248 1.225449
C247 C257 1.423303
C248 H250 1.081889
N249 C251 1.464852
C251 H253 1.115731
C251 C265 1.549166
C251 H252 1.108922
N254 O260 1.318890
N254 C259 1.369680
N254 C255 1.370239
C255 C256 1.387499
C255 H261 1.099230
C256 H262 1.098829
C256 C257 1.418587
C257 C258 1.417156
C258 H263 1.099484
C258 C259 1.388627
C259 H264 1.099241
C265 H267 1.113978
C265 C274 1.508250
C265 H266 1.110451
O268 N269 1.321026
N269 C277 1.366920
N269 C270 1.367757
C270 H271 1.098493
C270 C272 1.389158
C272 C274 1.411051
C272 H273 1.100392
C274 C275 1.410216
C275 H276 1.101435
C275 C277 1.392781
C277 H278 1.099378

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -18.942674 20.139685 1.197011
y -3.812532 3.661004 -0.151527
z -2.221081 2.055632 -0.165450
μ [Debye] 3.0955

Quadrupole moment

NUC ELEC TOTAL
xx 212604.359754 -213428.023366 -823.663612
yy 32707.449616 -33427.248491 -719.798875
zz 36785.640637 -37465.759671 -680.119034
xy -612.609623 605.882993 -6.726630
xz -995.993268 996.411144 0.417875
yz 160.104649 -159.497752 0.606897
1/3 trace -741.193840
Anisotropy 128.922772

Orbitals specifications

Serial 1
Label a
Occupied orbitals 562
Secondary orbitals 1974
Number of basis functions 2536

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -6707.716274711 Eh


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