GENERAL INFO

Title: TS_8b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/99961
Program:
Author: Aragay, Gemma
Formula: C142H117N21O2
Calculation type: Geometry optimization TS
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 N5 1.291929
C1 H101 1.119598
C1 C205 1.467012
C2 H102 1.119141
C2 C235 1.465916
C2 N6 1.294080
C3 C225 1.469717
C3 N7 1.293212
C3 H103 1.118217
C4 C215 1.466967
C4 H104 1.117901
C4 N8 1.293283
N5 C117 1.399408
N6 C180 1.401537
N7 C159 1.399147
N8 C138 1.400918
C9 N93 1.387855
C9 C10 1.396356
C9 C78 1.527999
C10 H11 1.095733
C10 C12 1.425547
C12 H13 1.095633
C12 C14 1.396060
C14 N93 1.387455
C14 C15 1.529048
C15 C26 1.555173
C15 C16 1.550748
C15 C30 1.528811
C16 C17 1.411733
C16 C24 1.414542
C17 H18 1.101585
C17 C19 1.400858
C19 C21 1.416307
C19 H20 1.101816
C21 C22 1.419694
C21 N200 1.400344
C22 C24 1.399659
C22 H23 1.102211
C24 H25 1.102306
C26 H28 1.110228
C26 H27 1.109471
C26 H29 1.109620
C30 C31 1.396286
C30 N94 1.388079
C31 H32 1.095544
C31 C33 1.425142
C33 H34 1.095555
C33 C35 1.396285
C35 C36 1.528106
C35 N94 1.389196
C36 C47 1.553898
C36 C37 1.552514
C36 C51 1.528992
C37 C45 1.415011
C37 C38 1.410555
C38 C40 1.402266
C38 H39 1.101486
C40 H41 1.102066
C40 C42 1.417397
C42 N197 1.400757
C42 C43 1.418691
C43 C45 1.399330
C43 H44 1.102142
C45 H46 1.102762
C47 H49 1.110263
C47 H48 1.109769
C47 H50 1.109536
C51 C52 1.396423
C51 N95 1.387541
C52 C54 1.426428
C52 H53 1.095739
C54 C56 1.396041
C54 H55 1.095827
C56 N95 1.387270
C56 C57 1.528645
C57 C68 1.554265
C57 C72 1.528371
C57 C58 1.550337
C58 C59 1.414243
C58 C66 1.412187
C59 C61 1.400042
C59 H60 1.101824
C61 C63 1.419368
C61 H62 1.102056
C63 N198 1.399089
C63 C64 1.417003
C64 H65 1.101747
C64 C66 1.399317
C66 H67 1.101441
C68 H69 1.109852
C68 H70 1.110318
C68 H71 1.109638
C72 C73 1.396340
C72 N96 1.386858
C73 C75 1.426094
C73 H74 1.095741
C75 H76 1.095791
C75 C77 1.396442
C77 N96 1.387195
C77 C78 1.527938
C78 C89 1.553899
C78 C79 1.551631
C79 C87 1.413520
C79 C80 1.413070
C80 H81 1.101964
C80 C82 1.400106
C82 H83 1.102174
C82 C84 1.419263
C84 N199 1.402307
C84 C85 1.417314
C85 H86 1.101800
C85 C87 1.401684
C87 H88 1.102103
C89 H90 1.109660
C89 H91 1.109821
C89 H92 1.110178
N93 H98 1.035112
N94 H97 1.032196
N95 H100 1.035488
N96 H99 1.032400
C105 N189 1.387684
C105 C106 1.396019
C105 C174 1.527425
C106 H107 1.095771
C106 C108 1.426237
C108 C110 1.395865
C108 H109 1.095736
C110 C111 1.528022
C110 N189 1.387260
C111 C122 1.554362
C111 C112 1.550527
C111 C126 1.528490
C112 C120 1.413752
C112 C113 1.412170
C113 C115 1.400977
C113 H114 1.101874
C115 C117 1.416383
C115 H116 1.101811
C117 C118 1.419299
C118 C120 1.400642
C118 H119 1.102396
C120 H121 1.102387
C122 H123 1.109590
C122 H125 1.109601
C122 H124 1.110037
C126 C127 1.395633
C126 N190 1.388239
C127 C129 1.425053
C127 H128 1.095370
C129 C131 1.396098
C129 H130 1.095538
C131 N190 1.389804
C131 C132 1.528138
C132 C133 1.552357
C132 C143 1.553718
C132 C147 1.529375
C133 C141 1.415786
C133 C134 1.410547
C134 C136 1.403630
C134 H135 1.101246
C136 C138 1.417595
C136 H137 1.102000
C138 C139 1.418760
C139 H140 1.102257
C139 C141 1.399205
C141 H142 1.102886
C143 H145 1.110323
C143 H146 1.109412
C143 H144 1.109624
C147 C148 1.396129
C147 N191 1.387916
C148 C150 1.427098
C148 H149 1.095866
C150 H151 1.096024
C150 C152 1.395567
C152 N191 1.387221
C152 C153 1.527902
C153 C154 1.551054
C153 C164 1.553976
C153 C168 1.528090
C154 C155 1.414514
C154 C162 1.412180
C155 C157 1.400901
C155 H156 1.102241
C157 C159 1.419616
C157 H158 1.102449
C159 C160 1.417030
C160 C162 1.399672
C160 H161 1.101772
C162 H163 1.101314
C164 H165 1.109831
C164 H166 1.110190
C164 H167 1.109551
C168 N192 1.387290
C168 C169 1.395774
C169 C171 1.426226
C169 H170 1.095628
C171 C173 1.396202
C171 H172 1.095780
C173 C174 1.528340
C173 N192 1.387352
C174 C175 1.551139
C174 C185 1.553852
C175 C176 1.413291
C175 C183 1.413252
C176 C178 1.400333
C176 H177 1.102327
C178 C180 1.419419
C178 H179 1.102212
C180 C181 1.417100
C181 H182 1.101915
C181 C183 1.402039
C183 H184 1.101886
C185 H187 1.109482
C185 H186 1.109833
C185 H188 1.110064
N189 H194 1.031653
N190 H193 1.031724
N191 H196 1.032757
N192 H195 1.032347
N197 C201 1.292992
N198 C202 1.293179
N199 C203 1.294129
N200 C204 1.293216
C201 H245 1.118416
C201 C210 1.467592
C202 H246 1.117881
C202 C240 1.469211
C203 H247 1.118804
C203 C230 1.466802
C204 C220 1.467202
C204 H248 1.118644
C205 C213 1.418702
C205 C206 1.416620
C206 H207 1.101269
C206 C208 1.396415
C208 H209 1.103826
C208 C210 1.418771
C210 C211 1.417259
C211 C213 1.395041
C211 H212 1.101451
C213 H214 1.103909
C215 C223 1.417657
C215 C216 1.418568
C216 C218 1.396055
C216 H217 1.103365
C218 H219 1.101286
C218 C220 1.416735
C220 C221 1.419214
C221 C223 1.395611
C221 H222 1.103906
C223 H224 1.101428
C225 C233 1.417756
C225 C226 1.419664
C226 C228 1.398414
C226 H227 1.103836
C228 H229 1.101507
C228 C230 1.417742
C230 C231 1.420140
C231 C233 1.394604
C231 H232 1.103969
C233 H234 1.101303
C235 C243 1.417443
C235 C236 1.419722
C236 H237 1.104253
C236 C238 1.394500
C238 H239 1.101594
C238 C240 1.417856
C240 C241 1.419453
C241 H242 1.103796
C241 C243 1.397690
C243 H244 1.101573
N249 N253 1.257863
N249 N250 1.177820
C251 H254 1.085799
C251 C252 1.249272
C252 C259 1.471120
N253 C255 1.471528
C255 H257 1.114426
C255 H256 1.109691
C255 C258 1.517635
C258 C269 1.406166
C258 C273 1.411009
C259 N262 1.484859
C259 H261 1.110993
C259 H260 1.110617
N262 C263 1.372083
N262 C267 1.372319
C263 C264 1.376513
C263 H275 1.101521
C264 C265 1.442992
C264 H276 1.099347
C265 O268 1.284422
C265 C266 1.444154
C266 C267 1.377480
C266 H277 1.100330
C267 H278 1.100827
C269 C270 1.392353
C269 H279 1.102214
C270 H280 1.098847
C270 N271 1.367337
N271 O274 1.316204
N271 C272 1.371937
C272 H281 1.100136
C272 C273 1.392022
C273 H282 1.101251

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -475.304439 474.246991 -1.057448
y 1711.134221 -1711.212812 -0.078591
z -1006.738484 1006.627276 -0.111209
μ [Debye] 2.7100

Quadrupole moment

NUC ELEC TOTAL
xx 151197.946171 -151993.124848 -795.178677
yy 69992.444967 -70728.032208 -735.587241
zz 52675.044642 -53395.408091 -720.363449
xy 60820.212363 -60879.068896 -58.856533
xz 48602.491015 -48634.608532 -32.117518
yz 22449.008182 -22475.341136 -26.332954
1/3 trace -750.376456
Anisotropy 142.328013

Orbitals specifications

Serial 1
Label a
Occupied orbitals 566
Secondary orbitals 1978
Number of basis functions 2544

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -6776.847133998 Eh


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