GENERAL INFO

Title: Anionic_Cl_C_COSMO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69795
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C89H89ClN17O3
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 C78 1.551618
C1 C39 1.519545
C1 C58 1.539392
C1 C2 1.520611
C2 C3 1.396046
C2 N6 1.383462
C3 H18 1.095176
C3 C4 1.433354
C4 C5 1.393952
C4 H19 1.095465
C5 N6 1.385167
C5 C14 1.521797
N6 H33 1.029098
C7 C15 1.543214
C7 C42 1.517505
C7 C64 1.545380
C7 C8 1.521619
C8 C9 1.393944
C8 N12 1.385249
C9 H20 1.095359
C9 C10 1.433297
C10 H21 1.095198
C10 C11 1.395944
C11 C13 1.520500
C11 N12 1.383458
N12 H32 1.029041
C13 C79 1.551728
C13 C34 1.519263
C13 C61 1.539384
C14 C17 1.543032
C14 C37 1.517176
C14 C16 1.545202
C15 C24 1.407190
C15 C28 1.411562
C16 H22 1.106209
C16 H23 1.106311
C16 H67 1.107180
C17 C50 1.407206
C17 C51 1.411655
C24 C25 1.403152
C24 H29 1.099922
C25 C26 1.403378
C25 H170 1.100900
C26 N69 1.421208
C26 C27 1.405793
C27 H30 1.097364
C27 C28 1.395640
C28 H31 1.099474
C34 C35 1.395385
C34 N38 1.385673
C35 H44 1.094962
C35 C36 1.431504
C36 H45 1.095091
C36 C37 1.393994
C37 N38 1.386531
N38 H46 1.030463
C39 C40 1.395390
C39 N43 1.385670
C40 C41 1.431417
C40 H47 1.094880
C41 H48 1.095144
C41 C42 1.393905
C42 N43 1.386623
N43 H49 1.030655
C50 H55 1.099785
C50 C54 1.403337
C51 C52 1.395509
C51 H56 1.099651
C52 H57 1.097497
C52 C53 1.405685
C53 N70 1.421162
C53 C54 1.403042
C54 H171 1.101219
C58 H68 1.107056
C58 H59 1.106993
C58 H60 1.107094
C61 H71 1.107059
C61 H63 1.107223
C61 H62 1.107005
C64 H72 1.107229
C64 H65 1.106246
C64 H66 1.106452
N69 N74 1.355700
N69 C159 1.367909
N70 N75 1.355544
N70 C158 1.368014
N74 N76 1.310626
N75 N77 1.310595
N76 C155 1.379118
N77 C154 1.378735
C78 H82 1.108041
C78 H81 1.106498
C78 H80 1.108646
C79 H85 1.108198
C79 H84 1.106536
C79 H83 1.108506
C86 C162 1.556003
C86 C124 1.522751
C86 C87 1.520742
C86 C143 1.539111
C87 C88 1.398444
C87 N91 1.380400
C88 H103 1.095589
C88 C89 1.433586
C89 H104 1.095762
C89 C90 1.396699
C90 C99 1.518950
C90 N91 1.380500
N91 H118 1.041819
C92 C93 1.519002
C92 C149 1.544979
C92 C100 1.546533
C92 C127 1.523727
C93 C94 1.396319
C93 N97 1.380700
C94 H105 1.095705
C94 C95 1.433650
C95 C96 1.398304
C95 H106 1.095615
C96 N97 1.380410
C96 C98 1.520727
N97 H117 1.041719
C98 C119 1.522607
C98 C163 1.555904
C98 C146 1.539117
C99 C102 1.546773
C99 C101 1.545135
C99 C122 1.523766
C100 C113 1.408875
C100 C109 1.409466
C101 H107 1.106593
C101 H152 1.107688
C101 H108 1.106763
C102 C135 1.410067
C102 C136 1.408653
C109 H114 1.099470
C109 C110 1.394184
C110 C111 1.412112
C110 H172 1.099248
C111 C112 1.409682
C111 C154 1.464179
C112 C113 1.401658
C112 H115 1.100725
C113 H116 1.099736
C119 C120 1.398848
C119 N123 1.379874
C120 H129 1.095644
C120 C121 1.434423
C121 H130 1.095824
C121 C122 1.396252
C122 N123 1.381026
N123 H131 1.040925
C124 N128 1.379886
C124 C125 1.398650
C125 C126 1.434311
C125 H132 1.095619
C126 C127 1.396227
C126 H133 1.095823
C127 N128 1.381334
N128 H134 1.040878
C135 H140 1.099522
C135 C139 1.393962
C136 H141 1.099577
C136 C137 1.402097
C137 C138 1.409757
C137 H142 1.100404
C138 C155 1.464409
C138 C139 1.412317
C139 H173 1.099203
C143 H145 1.107287
C143 H144 1.107679
C143 H153 1.107416
C146 H147 1.107558
C146 H156 1.107467
C146 H148 1.107248
C149 H150 1.106765
C149 H157 1.107671
C149 H151 1.106680
C154 C158 1.396849
C155 C159 1.396751
C158 H160 1.092527
C159 H161 1.092300
C162 H164 1.108939
C162 H165 1.109173
C162 H166 1.109253
C163 H168 1.109246
C163 H167 1.108866
C163 H169 1.109336
C174 H191 1.098758
C174 C175 1.402977
C174 C179 1.402866
C175 C176 1.398351
C175 C181 1.513091
C176 N177 1.370669
C176 H192 1.094127
N177 O188 1.321705
N177 C178 1.370408
C178 H193 1.093978
C178 C179 1.398121
C179 C180 1.512554
C180 O183 1.244779
C180 N184 1.353600
C181 N186 1.353575
C181 O182 1.244739
N184 H189 1.040973
N184 C185 1.450905
C185 H196 1.109944
C185 H194 1.105056
C185 H195 1.109149
N186 H190 1.041073
N186 C187 1.450807
C187 H198 1.105162
C187 H197 1.109885
C187 H199 1.109158

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface V1.0
A matrix V1.0
area 3297.46
volume 12544.66
SCREENING CHARGE:
cosmo 0.945284
correction 0.054622
total 0.999906
ENERGIES [a.u.]:
Total energy -5059.3832652400
Total energy + OC corr. -5059.3866911215
Dielectric energy -0.0682903077
Diel. energy + OC corr. -0.0717161891
RADII [Angstroem]:

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x -1227.216147 1228.635711 1.419564
y 7350.361719 -7365.483838 -15.122119
z 5381.395840 -5388.741177 -7.345337
μ [Debye] 42.8831

Quadrupole moment

NUC ELEC TOTAL
xx 19688.444958 -20193.015471 -504.570513
yy 163357.677984 -164285.757619 -928.079635
zz 54594.578447 -55144.503784 -549.925337
xy -8899.789804 8914.564675 14.774870
xz -10407.661516 10419.901162 12.239647
yz 57144.824123 -57273.513394 -128.689270
1/3 trace -660.858495
Anisotropy 461.514850

Orbitals specifications

Serial 1
Label a
Occupied orbitals 392
Secondary orbitals 1597
Number of basis functions 1989

Final results

Total energy b-p -5059.383265240 Eh
Empirical dispersive energy correction -0.607644410


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