GENERAL INFO

Title: OI_Click6b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/96451
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C141H115N21O2
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 O7 1.323081
N1 C2 1.367923
N1 C6 1.367046
C2 C3 1.393171
C2 H8 1.096192
C3 H9 1.101067
C3 C4 1.415163
C4 C12 1.471675
C4 C5 1.416066
C5 C6 1.392143
C5 H10 1.101261
C6 H11 1.095755
C12 C13 1.398740
C12 N16 1.379628
C13 H279 1.092965
C13 N14 1.364780
N14 C17 1.470960
N14 N15 1.360752
N15 N16 1.309678
C17 H19 1.113926
C17 C26 1.521860
C17 H18 1.107225
O20 N21 1.316020
N21 C22 1.373607
N21 C29 1.366350
C22 C24 1.402924
C22 H23 1.097384
C24 H25 1.098950
C24 C26 1.412101
C26 C27 1.413129
C27 C29 1.388983
C27 H28 1.098507
C29 H30 1.096777
N31 H32 1.033894
N31 C48 1.386074
N31 C43 1.385179
N33 C86 1.384837
N33 H34 1.034305
N33 C91 1.383562
N35 H36 1.033987
N35 C136 1.386394
N35 C131 1.385236
N37 C146 1.384401
N37 C141 1.385605
N37 H38 1.033457
N39 C60 1.292147
N39 C55 1.397726
N40 C74 1.398277
N40 C72 1.292675
N41 C104 1.292266
N41 C99 1.392322
N42 C118 1.395592
N42 C116 1.294191
C43 C44 1.393723
C43 C147 1.519283
C44 C46 1.429749
C44 H45 1.095551
C46 C48 1.395189
C46 H47 1.095551
C48 C49 1.517710
C49 C83 1.548259
C49 C86 1.517599
C49 C50 1.544945
C50 C58 1.413015
C50 C51 1.408966
C51 C53 1.399326
C51 H52 1.099576
C53 H54 1.101158
C53 C55 1.416359
C55 C56 1.416370
C56 C58 1.397821
C56 H57 1.100967
C58 H59 1.102016
C60 H61 1.117071
C60 C62 1.461643
C62 C70 1.420269
C62 C63 1.413367
C63 H64 1.102501
C63 C65 1.398075
C65 H66 1.102632
C65 C67 1.413334
C67 C68 1.420163
C67 C72 1.461551
C68 C70 1.390075
C68 H69 1.101052
C70 H71 1.101634
C72 H73 1.117266
C74 C81 1.415673
C74 C75 1.413887
C75 H76 1.102449
C75 C77 1.400029
C77 H78 1.098742
C77 C79 1.407223
C79 C93 1.414074
C79 C257 1.542624
C80 C95 1.410311
C80 C102 1.409531
C80 C92 1.541868
C81 H82 1.101535
C81 C93 1.396703
C83 H84 1.110014
C83 H276 1.109421
C83 H85 1.109351
C86 C87 1.395331
C87 H88 1.095760
C87 C89 1.430095
C89 H90 1.095820
C89 C91 1.394378
C91 C92 1.517647
C92 C131 1.518319
C92 C128 1.548435
C93 H94 1.102233
C95 H96 1.100564
C95 C97 1.396774
C97 H98 1.101224
C97 C99 1.415473
C99 C100 1.416638
C100 C102 1.396579
C100 H101 1.101231
C102 H103 1.099712
C104 H105 1.116819
C104 C106 1.460264
C106 C107 1.421194
C106 C114 1.411465
C107 H108 1.100845
C107 C109 1.388360
C109 H110 1.101458
C109 C111 1.419877
C111 C112 1.411988
C111 C116 1.456216
C112 C114 1.397745
C112 H113 1.100958
C114 H115 1.101165
C116 H117 1.117272
C118 C126 1.416985
C118 C119 1.414887
C119 C121 1.399897
C119 H120 1.101728
C121 C123 1.410376
C121 H122 1.101837
C123 C267 1.542458
C123 C124 1.409301
C124 H125 1.102257
C124 C126 1.395806
C126 H127 1.101690
C128 H278 1.109688
C128 H130 1.109387
C128 H129 1.110256
C131 C132 1.394065
C132 C134 1.429837
C132 H133 1.095761
C134 H135 1.095553
C134 C136 1.394937
C136 C137 1.518051
C137 C138 1.547664
C137 C199 1.544995
C137 C141 1.517383
C138 H275 1.110191
C138 H139 1.109530
C138 H140 1.109100
C141 C142 1.394818
C142 H143 1.095633
C142 C144 1.429653
C144 C146 1.394103
C144 H145 1.095834
C146 C147 1.516960
C147 C243 1.541561
C147 C148 1.548166
C148 H150 1.109494
C148 H149 1.109371
C148 H277 1.110216
N151 H152 1.032020
N151 C168 1.386454
N151 C163 1.388487
N153 C211 1.385503
N153 C206 1.383865
N153 H154 1.033526
N155 H156 1.032024
N155 C256 1.387268
N155 C251 1.387031
N157 H158 1.030039
N157 C261 1.385208
N157 C266 1.386742
N159 C175 1.396255
N159 C180 1.291735
N160 C192 1.291583
N160 C194 1.396001
N161 C219 1.392654
N161 C224 1.292024
N162 C236 1.290888
N162 C238 1.390734
C163 C164 1.394095
C163 C267 1.519185
C164 C166 1.428432
C164 H165 1.095438
C166 C168 1.394355
C166 H167 1.095336
C168 C169 1.518066
C169 C203 1.549134
C169 C170 1.542217
C169 C206 1.517659
C170 C171 1.406636
C170 C178 1.413031
C171 C173 1.400486
C171 H172 1.098459
C173 H174 1.101820
C173 C175 1.414204
C175 C176 1.415558
C176 C178 1.397097
C176 H177 1.101102
C178 H179 1.101756
C180 H181 1.118618
C180 C182 1.461673
C182 C190 1.417651
C182 C183 1.414060
C183 H184 1.102604
C183 C185 1.397144
C185 C187 1.414712
C185 H186 1.102834
C187 C188 1.419243
C187 C192 1.461407
C188 H189 1.098623
C188 C190 1.390142
C190 H191 1.099479
C192 H193 1.118062
C194 C201 1.416595
C194 C195 1.416240
C195 H196 1.101334
C195 C197 1.398969
C197 H198 1.100723
C197 C199 1.408515
C199 C213 1.412176
C200 C222 1.410805
C200 C215 1.408709
C200 C212 1.541529
C201 H202 1.101252
C201 C213 1.398830
C203 H204 1.109911
C203 H205 1.109261
C203 H274 1.109606
C206 C207 1.393856
C207 C209 1.430035
C207 H208 1.095907
C209 H210 1.095652
C209 C211 1.394559
C211 C212 1.516047
C212 C251 1.518858
C212 C248 1.547191
C213 H214 1.102258
C215 H216 1.100378
C215 C217 1.398745
C217 C219 1.414542
C217 H218 1.101281
C219 C220 1.417708
C220 H221 1.101817
C220 C222 1.395556
C222 H223 1.102623
C224 C226 1.456577
C224 H225 1.118678
C226 C227 1.418005
C226 C234 1.412719
C227 H228 1.100625
C227 C229 1.387195
C229 H230 1.100150
C229 C231 1.418606
C231 C232 1.411742
C231 C236 1.459079
C232 C234 1.397458
C232 H233 1.101567
C234 H235 1.102140
C236 H237 1.118962
C238 C246 1.417772
C238 C239 1.414705
C239 C241 1.397695
C239 H240 1.101047
C241 C243 1.409450
C241 H242 1.099748
C243 C244 1.410415
C244 C246 1.395937
C244 H245 1.101283
C246 H247 1.101448
C248 H272 1.109385
C248 H249 1.110347
C248 H250 1.109361
C251 C252 1.393565
C252 C254 1.428343
C252 H253 1.095560
C254 H255 1.095432
C254 C256 1.394990
C256 C257 1.517436
C257 C258 1.550234
C257 C261 1.516704
C258 H273 1.109459
C258 H260 1.109303
C258 H259 1.109554
C261 C262 1.393642
C262 C264 1.429549
C262 H263 1.095709
C264 C266 1.394063
C264 H265 1.095474
C266 C267 1.516163
C267 C268 1.547255
C268 H271 1.109268
C268 H269 1.109406
C268 H270 1.110533

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -822.772580 823.209888 0.437309
y -3088.657078 3087.487910 -1.169168
z -1691.462872 1692.165263 0.702392
μ [Debye] 3.6406

Quadrupole moment

NUC ELEC TOTAL
xx 142988.931975 -143771.978228 -783.046253
yy 51843.889553 -52558.561318 -714.671764
zz 73971.180919 -74680.557811 -709.376892
xy -43597.561341 43616.563651 19.002310
xz -65997.268882 66057.488910 60.220028
yz 28427.259307 -28456.316857 -29.057550
1/3 trace -735.698303
Anisotropy 139.859868

Orbitals specifications

Serial 1
Label a
Occupied orbitals 562
Secondary orbitals 1964
Number of basis functions 2526

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -6738.574734704 Eh
Empirical dispersive energy correction -0.968942762


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