GENERAL INFO

Title: Anionic_OCN_C_COSMO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69793
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C90H89N18O4
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 -1
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
C1 C77 1.551535
C1 C2 1.520529
C1 C58 1.539398
C1 C39 1.519411
C2 C3 1.396087
C2 N6 1.383465
C3 H18 1.095201
C3 C4 1.433317
C4 C5 1.394018
C4 H19 1.095474
C5 N6 1.385021
C5 C14 1.521870
N6 H33 1.029489
C7 C15 1.543181
C7 C42 1.517524
C7 C64 1.545276
C7 C8 1.521698
C8 C9 1.393994
C8 N12 1.385071
C9 H20 1.095361
C9 C10 1.433280
C10 H21 1.095221
C10 C11 1.396005
C11 C13 1.520425
C11 N12 1.383400
N12 H32 1.029457
C13 C78 1.551668
C13 C34 1.519122
C13 C61 1.539375
C14 C17 1.542952
C14 C37 1.517246
C14 C16 1.545103
C15 C24 1.407058
C15 C28 1.411548
C16 H23 1.106343
C16 H67 1.107184
C16 H22 1.106224
C17 C50 1.407049
C17 C51 1.411664
C24 C25 1.403113
C24 H29 1.099919
C25 C26 1.403434
C25 H169 1.101038
C26 N69 1.421027
C26 C27 1.405846
C27 H30 1.097351
C27 C28 1.395503
C28 H31 1.099422
C34 N38 1.385630
C34 C35 1.395436
C35 H44 1.094987
C35 C36 1.431442
C36 H45 1.095092
C36 C37 1.394078
C37 N38 1.386388
N38 H46 1.030945
C39 C40 1.395453
C39 N43 1.385644
C40 C41 1.431338
C40 H47 1.094904
C41 H48 1.095146
C41 C42 1.393963
C42 N43 1.386502
N43 H49 1.031065
C50 H55 1.099806
C50 C54 1.403239
C51 C52 1.395396
C51 H56 1.099573
C52 H57 1.097488
C52 C53 1.405724
C53 N70 1.420924
C53 C54 1.403103
C54 H170 1.101307
C58 H68 1.107055
C58 H60 1.107128
C58 H59 1.107024
C61 H71 1.107073
C61 H62 1.107042
C61 H63 1.107262
C64 H72 1.107231
C64 H65 1.106254
C64 H66 1.106489
N69 N73 1.356717
N69 C158 1.368099
N70 N74 1.356664
N70 C157 1.368152
N73 N75 1.310098
N74 N76 1.309961
N75 C154 1.378285
N76 C153 1.378090
C77 H81 1.108015
C77 H80 1.106364
C77 H79 1.108614
C78 H83 1.106414
C78 H84 1.108177
C78 H82 1.108478
C85 C161 1.556498
C85 C123 1.521721
C85 C86 1.519617
C85 C142 1.538851
C86 C87 1.398140
C86 N90 1.380875
C87 H102 1.095531
C87 C88 1.433415
C88 H103 1.095698
C88 C89 1.396379
C89 C98 1.517505
C89 N90 1.380716
N90 H117 1.043455
C91 C99 1.547199
C91 C92 1.517514
C91 C148 1.544847
C91 C126 1.522553
C92 C93 1.396189
C92 N96 1.380919
C93 C94 1.433448
C93 H104 1.095648
C94 C95 1.398060
C94 H105 1.095544
C95 N96 1.380906
C95 C97 1.519764
N96 H116 1.043504
C97 C118 1.521687
C97 C162 1.556382
C97 C145 1.538869
C98 C101 1.547453
C98 C100 1.544985
C98 C121 1.522580
C99 C112 1.409406
C99 C108 1.409641
C100 H106 1.106553
C100 H151 1.107743
C100 H107 1.106707
C101 C134 1.409868
C101 C135 1.409384
C108 H113 1.099543
C108 C109 1.394944
C109 H171 1.099208
C109 C110 1.411839
C110 C153 1.463458
C110 C111 1.409545
C111 C112 1.402347
C111 H114 1.100549
C112 H115 1.099803
C118 C119 1.398718
C118 N122 1.380346
C119 H128 1.095589
C119 C120 1.434071
C120 H129 1.095755
C120 C121 1.396149
C121 N122 1.381287
N122 H130 1.042849
C123 C124 1.398480
C123 N127 1.380213
C124 C125 1.434006
C124 H131 1.095544
C125 C126 1.396158
C125 H132 1.095792
C126 N127 1.381457
N127 H133 1.042593
C134 H139 1.099605
C134 C138 1.394880
C135 H140 1.099644
C135 C136 1.402621
C136 C137 1.409627
C136 H141 1.100246
C137 C154 1.463622
C137 C138 1.412062
C138 H172 1.099150
C142 H144 1.107218
C142 H143 1.107646
C142 H152 1.107336
C145 H146 1.107579
C145 H155 1.107368
C145 H147 1.107138
C148 H156 1.107672
C148 H150 1.106603
C148 H149 1.106734
C153 C157 1.396324
C154 C158 1.396324
C157 H159 1.092496
C158 H160 1.092301
C161 H163 1.108638
C161 H164 1.108027
C161 H165 1.108999
C162 H167 1.108006
C162 H166 1.108591
C162 H168 1.109095
C173 C174 1.403811
C173 H190 1.100886
C173 C178 1.403732
C174 C180 1.512472
C174 C175 1.398355
C175 N176 1.370014
C175 H191 1.093966
N176 O187 1.323504
N176 C177 1.369882
C177 H192 1.093861
C177 C178 1.398269
C178 C179 1.512219
C179 O182 1.245708
C179 N183 1.352104
C180 N185 1.351878
C180 O181 1.245781
N183 H188 1.038337
N183 C184 1.449146
C184 H195 1.110169
C184 H193 1.105212
C184 H194 1.109039
N185 H189 1.038230
N185 C186 1.448851
C186 H197 1.105207
C186 H196 1.110074
C186 H198 1.108898
N199 C200 1.216231
C200 O201 1.203701

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface V1.0
A matrix V1.0
area 3296.21
volume 12510.31
SCREENING CHARGE:
cosmo 0.945456
correction 0.054429
total 0.999885
ENERGIES [a.u.]:
Total energy -4767.2425837133
Total energy + OC corr. -4767.2459707037
Dielectric energy -0.0678352081
Diel. energy + OC corr. -0.0712221985
RADII [Angstroem]:

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x -1229.212055 1230.636074 1.424020
y 7382.096031 -7396.255883 -14.159853
z 5409.865547 -5417.150125 -7.284578
μ [Debye] 40.6357

Quadrupole moment

NUC ELEC TOTAL
xx 19670.135797 -20177.169421 -507.033624
yy 163394.279509 -164303.476430 -909.196921
zz 54809.303892 -55360.906705 -551.602813
xy -8849.889110 8863.033649 13.144539
xz -10372.529735 10384.890067 12.360332
yz 57407.141897 -57528.607750 -121.465853
1/3 trace -655.944453
Anisotropy 437.076845

Orbitals specifications

Serial 1
Label a
Occupied orbitals 394
Secondary orbitals 1619
Number of basis functions 2013

Final results

Total energy b-p -4767.242583713 Eh
Empirical dispersive energy correction -0.618393983


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