GENERAL INFO

Title: Anionic_NO3_C_COSMO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69794
Program: TURBOMOLE 7.0
Author: Aragay, Gemma
Formula: C89H89N18O6
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 C2 1.520304
C1 C78 1.551563
C1 C39 1.519038
C1 C58 1.539280
C2 C3 1.395958
C2 N6 1.383553
C3 H18 1.095206
C3 C4 1.433230
C4 C5 1.393764
C4 H19 1.095409
C5 N6 1.385240
C5 C14 1.521601
N6 H33 1.029188
C7 C42 1.517232
C7 C15 1.542941
C7 C64 1.545069
C7 C8 1.521757
C8 C9 1.393778
C8 N12 1.385258
C9 H20 1.095378
C9 C10 1.433287
C10 H21 1.095210
C10 C11 1.395959
C11 C13 1.520327
C11 N12 1.383546
N12 H32 1.029127
C13 C34 1.519126
C13 C61 1.539267
C13 C79 1.551583
C14 C17 1.542768
C14 C37 1.517387
C14 C16 1.545048
C15 C28 1.411595
C15 C24 1.406958
C16 H23 1.106373
C16 H67 1.107169
C16 H22 1.106190
C17 C50 1.406903
C17 C51 1.411649
C24 C25 1.403139
C24 H29 1.099831
C25 H170 1.101297
C25 C26 1.403280
C26 N69 1.420574
C26 C27 1.405792
C27 C28 1.395200
C27 H30 1.097327
C28 H31 1.099535
C34 N38 1.385592
C34 C35 1.395343
C35 C36 1.431408
C35 H44 1.094983
C36 H45 1.095046
C36 C37 1.394007
C37 N38 1.386480
N38 H46 1.030697
C39 N43 1.385539
C39 C40 1.395323
C40 C41 1.431356
C40 H47 1.094963
C41 C42 1.393894
C41 H48 1.095073
C42 N43 1.386497
N43 H49 1.030521
C50 H55 1.099813
C50 C54 1.402790
C51 C52 1.395518
C51 H56 1.099534
C52 H57 1.097413
C52 C53 1.405624
C53 N70 1.420473
C53 C54 1.403365
C54 H171 1.101319
C58 H59 1.106973
C58 H68 1.106986
C58 H60 1.107136
C61 H62 1.106992
C61 H71 1.107033
C61 H63 1.107198
C64 H72 1.107200
C64 H65 1.106221
C64 H66 1.106399
N69 N74 1.357399
N69 C159 1.367947
N70 C158 1.367655
N70 N75 1.357503
N73 O202 1.317956
N73 O201 1.240409
N73 O200 1.240885
N74 N76 1.309592
N75 N77 1.310120
N76 C155 1.378239
N77 C154 1.377989
C78 H82 1.108089
C78 H81 1.106589
C78 H80 1.108589
C79 H84 1.106471
C79 H85 1.108134
C79 H83 1.108499
C86 C162 1.555528
C86 C124 1.521854
C86 C87 1.519902
C86 C143 1.539046
C87 N91 1.381715
C87 C88 1.397430
C88 H103 1.095429
C88 C89 1.433236
C89 H104 1.095586
C89 C90 1.395852
C90 C99 1.518099
C90 N91 1.382044
N91 H118 1.034903
C92 C100 1.545408
C92 C93 1.518448
C92 C149 1.545744
C92 C127 1.523577
C93 C94 1.395681
C93 N97 1.382034
C94 C95 1.433350
C94 H105 1.095553
C95 H106 1.095499
C95 C96 1.397353
C96 N97 1.381582
C96 C98 1.519916
N97 H117 1.034989
C98 C119 1.521845
C98 C163 1.555431
C98 C146 1.538890
C99 C102 1.545752
C99 C101 1.545733
C99 C122 1.523940
C100 C113 1.409147
C100 C109 1.410887
C101 H152 1.107487
C101 H108 1.106628
C101 H107 1.106601
C102 C135 1.411223
C102 C136 1.408820
C109 H114 1.099381
C109 C110 1.394096
C110 H172 1.098888
C110 C111 1.412036
C111 C154 1.463244
C111 C112 1.409186
C112 C113 1.402424
C112 H115 1.099928
C113 H116 1.099511
C119 C120 1.397920
C119 N123 1.380816
C120 H129 1.095537
C120 C121 1.434208
C121 C122 1.395453
C121 H130 1.095742
C122 N123 1.382143
N123 H131 1.034031
C124 C125 1.397875
C124 N128 1.380875
C125 H132 1.095529
C125 C126 1.434004
C126 C127 1.395504
C126 H133 1.095720
C127 N128 1.382304
N128 H134 1.034203
C135 H140 1.099506
C135 C139 1.393343
C136 C137 1.403436
C136 H141 1.099315
C137 H142 1.099808
C137 C138 1.408770
C138 C139 1.412541
C138 C155 1.463800
C139 H173 1.098890
C143 H153 1.107328
C143 H144 1.107670
C143 H145 1.107229
C146 H148 1.107155
C146 H156 1.107328
C146 H147 1.107573
C149 H157 1.107479
C149 H151 1.106535
C149 H150 1.106650
C154 C158 1.395917
C155 C159 1.396136
C158 H160 1.092407
C159 H161 1.092404
C162 H165 1.108308
C162 H164 1.108985
C162 H166 1.109226
C163 H168 1.108265
C163 H167 1.108927
C163 H169 1.109289
C174 C175 1.404460
C174 H191 1.100831
C174 C179 1.404476
C175 C176 1.398749
C175 C181 1.512650
C176 H192 1.093868
C176 N177 1.369716
N177 O188 1.322375
N177 C178 1.369656
C178 H193 1.093980
C178 C179 1.398964
C179 C180 1.512664
C180 O183 1.246448
C180 N184 1.350410
C181 O182 1.246623
C181 N186 1.350188
N184 H189 1.037129
N184 C185 1.449880
C185 H195 1.105316
C185 H194 1.110484
C185 H196 1.107740
N186 H190 1.037335
N186 C187 1.449842
C187 H197 1.110472
C187 H198 1.105319
C187 H199 1.107863

Solvation input

CAVITY VOLUME/AREA [a.u.]:
Surface V1.0
A matrix V1.0
area 3262.22
volume 12465.30
SCREENING CHARGE:
cosmo 0.946097
correction 0.053838
total 0.999935
ENERGIES [a.u.]:
Total energy -4879.4116311519
Total energy + OC corr. -4879.4149317833
Dielectric energy -0.0658639888
Diel. energy + OC corr. -0.0691646202
RADII [Angstroem]:

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x -1172.005337 1173.446749 1.441413
y 7351.358884 -7364.716953 -13.358069
z 5574.549731 -5581.703468 -7.153737
μ [Debye] 38.6890

Quadrupole moment

NUC ELEC TOTAL
xx 19383.400616 -19894.552647 -511.152031
yy 163541.851758 -164426.073822 -884.222064
zz 56107.778549 -56659.942309 -552.163760
xy -10750.778997 10769.959797 19.180800
xz -10190.824147 10201.702415 10.878268
yz 54294.424895 -54397.399675 -102.974780
1/3 trace -649.179285
Anisotropy 398.538706

Orbitals specifications

Serial 1
Label a
Occupied orbitals 399
Secondary orbitals 1628
Number of basis functions 2027

Final results

Total energy b-p -4879.411631152 Eh
Empirical dispersive energy correction -0.619061790


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