GENERAL INFO

Title: IP_OCN_N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69783
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C98H109N19O4
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 C58 1.538483
C1 C77 1.555351
C1 C39 1.520400
C1 C2 1.521246
C2 C3 1.398552
C2 N6 1.381138
C3 H18 1.094579
C3 C4 1.432859
C4 C5 1.398586
C4 H19 1.094961
C5 N6 1.382841
C5 C14 1.525169
N6 H33 1.045524
C7 C42 1.518334
C7 C15 1.551204
C7 C64 1.544110
C7 C8 1.524544
C8 N12 1.382862
C8 C9 1.398398
C9 C10 1.432750
C9 H20 1.095060
C10 C11 1.398314
C10 H21 1.094616
C11 C13 1.521059
C11 N12 1.381340
N12 H32 1.045570
C13 C78 1.555376
C13 C34 1.520154
C13 C61 1.538370
C14 C16 1.544006
C14 C17 1.551528
C14 C37 1.518342
C15 C28 1.410302
C15 C24 1.408503
C16 H22 1.105863
C16 H23 1.105923
C16 H67 1.108158
C17 C50 1.408448
C17 C51 1.410355
C24 C25 1.404126
C24 H29 1.099278
C25 C26 1.403257
C25 H169 1.098389
C26 N69 1.418496
C26 C27 1.405776
C27 C28 1.394050
C27 H30 1.097334
C28 H31 1.099716
C34 N38 1.382622
C34 C35 1.397836
C35 H44 1.094590
C35 C36 1.432199
C36 H45 1.094772
C36 C37 1.397902
C37 N38 1.382292
N38 H46 1.046226
C39 C40 1.397727
C39 N43 1.382746
C40 C41 1.432206
C40 H47 1.094524
C41 C42 1.397886
C41 H48 1.094870
C42 N43 1.382379
N43 H49 1.046468
C50 H55 1.099047
C50 C54 1.404665
C51 C52 1.393814
C51 H56 1.099994
C52 C53 1.406040
C52 H57 1.097408
C53 C54 1.402963
C53 N70 1.418809
C54 H170 1.098773
C58 H68 1.106762
C58 H60 1.106789
C58 H59 1.108074
C61 H63 1.106663
C61 H71 1.106673
C61 H62 1.108141
C64 H72 1.108082
C64 H65 1.105799
C64 H66 1.105937
N69 N73 1.367749
N69 C158 1.367588
N70 N74 1.367607
N70 C157 1.368423
N73 N75 1.305736
N74 N76 1.305114
N75 C154 1.375769
N76 C153 1.376023
C77 H79 1.108451
C77 H80 1.107363
C77 H81 1.107889
C78 H84 1.107914
C78 H83 1.107192
C78 H82 1.108395
C85 C161 1.552793
C85 C123 1.520052
C85 C86 1.518935
C85 C142 1.538979
C86 N90 1.385503
C86 C87 1.394910
C87 H102 1.094224
C87 C88 1.429729
C88 C89 1.393186
C88 H103 1.094492
C89 N90 1.385566
C89 C98 1.517454
N90 H117 1.029579
C91 C99 1.543161
C91 C92 1.517538
C91 C148 1.545789
C91 C126 1.520470
C92 C93 1.393221
C92 N96 1.385829
C93 C94 1.429516
C93 H104 1.094429
C94 H105 1.094290
C94 C95 1.394861
C95 C97 1.519114
C95 N96 1.385723
N96 H116 1.029910
C97 C162 1.552160
C97 C145 1.538956
C97 C118 1.520242
C98 C101 1.543414
C98 C100 1.545471
C98 C121 1.520213
C99 C112 1.408419
C99 C108 1.410904
C100 H107 1.106407
C100 H106 1.106408
C100 H151 1.107210
C101 C134 1.411205
C101 C135 1.408470
C108 H113 1.099459
C108 C109 1.395209
C109 H171 1.099068
C109 C110 1.411949
C110 C153 1.461988
C110 C111 1.410723
C111 C112 1.401870
C111 H114 1.100501
C112 H115 1.100360
C118 C119 1.395270
C118 N122 1.383915
C119 H128 1.094411
C119 C120 1.431380
C120 H129 1.094670
C120 C121 1.393324
C121 N122 1.384621
N122 H130 1.028567
C123 C124 1.395183
C123 N127 1.384125
C124 H131 1.094481
C124 C125 1.431451
C125 C126 1.393345
C125 H132 1.094654
C126 N127 1.384852
N127 H133 1.028533
C134 C138 1.395497
C134 H139 1.099484
C135 C136 1.401439
C135 H140 1.100121
C136 H141 1.100383
C136 C137 1.410996
C137 C154 1.461661
C137 C138 1.411914
C138 H172 1.099018
C142 H143 1.107029
C142 H144 1.107130
C142 H152 1.107337
C145 H147 1.107018
C145 H146 1.106822
C145 H155 1.107304
C148 H149 1.106575
C148 H156 1.107285
C148 H150 1.106403
C153 C157 1.397691
C154 C158 1.397440
C157 H159 1.092608
C158 H160 1.092381
C161 H164 1.106717
C161 H163 1.108426
C161 H165 1.108753
C162 H168 1.108667
C162 H166 1.108261
C162 H167 1.106571
C173 C174 1.402611
C173 H190 1.099620
C173 C178 1.402482
C174 C180 1.510231
C174 C175 1.398155
C175 H191 1.094706
C175 N176 1.370774
N176 O187 1.316945
N176 C177 1.370584
C177 H192 1.094187
C177 C178 1.397574
C178 C179 1.509785
C179 N183 1.362277
C179 O182 1.239694
C180 N185 1.361995
C180 O181 1.239589
N183 H188 1.030869
N183 C184 1.447212
C184 H194 1.109325
C184 H193 1.111248
C184 H195 1.106075
N185 H189 1.031492
N185 C186 1.446812
C186 H197 1.111232
C186 H198 1.109369
C186 H196 1.106112
N199 C200 1.218629
C200 O201 1.198974
N202 C206 1.527094
N202 C204 1.522205
N202 C203 1.523160
N202 C205 1.526444
C203 H207 1.106166
C203 C208 1.518707
C203 H218 1.105729
C204 H209 1.106058
C204 C211 1.518928
C204 H210 1.106243
C205 C212 1.516933
C205 H214 1.105734
C205 H213 1.104492
C206 C215 1.516399
C206 H216 1.105162
C206 H217 1.104569
C208 H221 1.107323
C208 H220 1.107728
C208 H219 1.107661
C211 H222 1.107610
C211 H223 1.107488
C211 H224 1.107272
C212 H227 1.107451
C212 H225 1.103395
C212 H226 1.107038
C215 H230 1.107460
C215 H229 1.107300
C215 H228 1.103394

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -1390.188912 1389.646530 -0.542382
y 6743.932739 -6757.633544 -13.700805
z 5747.520128 -5748.872190 -1.352062
μ [Debye] 35.0203

Quadrupole moment

NUC ELEC TOTAL
xx 20365.019517 -20898.509461 -533.489945
yy 175147.547280 -175834.756594 -687.209314
zz 57157.037450 -57706.331772 -549.294322
xy -7111.853573 7132.748921 20.895348
xz -10881.933137 10884.196509 2.263372
yz 55360.110949 -55455.849360 -95.738411
1/3 trace -589.997860
Anisotropy 224.215809

Orbitals specifications

Serial 1
Label a
Occupied orbitals 431
Secondary orbitals 1808
Number of basis functions 2239

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy b-p -5138.511682308 Eh
Empirical dispersive energy correction -0.714762609


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