GENERAL INFO

Title: /AB-DB null null opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500677
Program: xtb 6.7.1 (edcfbbe)
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C108H142Cl2N26O31
Calculation type: Geometry optimization (Solvation)
Method: GFN2-xTB
Solvation model: ALPB (water)

ATOM INFO

Atomic coordinates [Å]

Atom x y z

Bond distances

Atom1 Atom2 Distance [Å]
Cl1 C161 1.729131
Cl2 C162 1.756563
O3 C72 1.225599
O4 C74 1.221194
O5 C79 1.227404
O6 H231 0.966869
O6 C83 1.415008
O7 C87 1.223294
O8 C92 1.222609
O9 C94 1.226227
O10 C134 1.319345
O10 C116 1.434513
O11 C104 1.402553
O11 H275 0.968622
O12 C103 1.220523
O13 C113 1.357116
O13 H282 0.968987
O14 C110 1.222575
O15 C112 1.240309
O16 C117 1.220656
O17 C118 1.220652
O18 C122 1.223217
O19 H296 0.966476
O19 C129 1.413767
O20 C127 1.221187
O21 C130 1.229184
O22 C132 1.226051
O23 C134 1.211110
O24 C137 1.230385
O25 H305 0.969797
O25 C151 1.355000
O26 C141 1.228234
O27 C165 1.343115
O27 H306 0.973320
O28 C167 1.354494
O28 H307 0.968223
O29 C173 1.356270
O29 H308 0.969351
O30 H309 0.969524
O30 C174 1.360079
O31 C172 1.236663
O32 C176 1.243174
O33 C176 1.251654
N34 C74 1.344856
N34 H184 1.008666
N34 C69 1.449009
N35 C67 1.454390
N35 H36 1.004904
N35 C75 1.332547
N37 H187 1.004709
N37 C75 1.325795
N37 C70 1.452338
N38 H190 1.022533
N38 C71 1.446107
N38 C79 1.331182
N39 C77 1.459143
N39 C72 1.336801
N39 H191 1.009763
N40 H203 1.005636
N40 C75 1.320642
N40 H204 1.005637
N41 H205 1.010755
N41 C78 1.439165
N41 C94 1.333388
N42 C86 1.451098
N42 H209 1.003738
N42 C97 1.330232
N43 H44 1.010553
N43 C97 1.328252
N43 C80 1.454264
N45 C93 1.454550
N45 H212 1.021411
N45 C87 1.338260
N46 H216 1.007222
N46 C81 1.446908
N46 C112 1.348883
N47 C84 1.448591
N47 H221 1.009302
N47 C110 1.349202
N48 C92 1.341185
N48 H229 1.010030
N48 C102 1.451540
N49 C95 1.451569
N49 H234 1.018913
N49 C117 1.337698
N50 C103 1.342053
N50 C111 1.452279
N50 H245 1.008674
N51 C97 1.320764
N51 H247 1.010089
N51 H248 1.006139
N52 C53 1.452323
N52 C122 1.332884
N52 H254 1.013223
C53 C110 1.529304
C53 H54 1.090926
C53 H55 1.093764
N56 H256 1.013062
N56 C121 1.454159
N56 C118 1.341358
N57 C130 1.329771
N57 H259 1.018812
N57 C115 1.453843
C58 N59 1.449694
C58 C137 1.534835
C58 H61 1.097807
C58 C131 1.532403
N59 C132 1.333027
N59 H60 1.018378
N62 C127 1.334655
N62 H263 1.016853
N62 C123 1.450126
N63 H265 1.008897
N63 C114 1.448744
N63 C141 1.339526
N64 C120 1.450227
N64 H266 1.009424
N64 C137 1.331305
N65 C112 1.350581
N65 H273 1.004265
N65 H274 1.003773
N66 C172 1.357798
N66 H295 1.017482
N66 C140 1.444884
C67 H177 1.094822
C67 C70 1.546235
C67 C68 1.531717
C68 H178 1.090419
C68 H179 1.090409
C68 C69 1.533977
C69 H180 1.097950
C69 C72 1.529713
C70 H181 1.091537
C70 H182 1.093773
C71 C74 1.534084
C71 H183 1.098226
C71 C73 1.540632
C73 H186 1.090182
C73 H185 1.090940
C73 C76 1.531306
C76 H188 1.088252
C76 H189 1.091051
C76 C81 1.531263
C77 H192 1.095686
C77 C87 1.546352
C77 C85 1.501959
C78 H193 1.093106
C78 C79 1.532673
C78 C83 1.541781
C80 C86 1.546096
C80 H194 1.094342
C80 C82 1.531802
C81 H195 1.094311
C81 H196 1.091246
C82 C84 1.537152
C82 H197 1.090638
C82 H198 1.089724
C83 H199 1.099091
C83 C91 1.526417
C84 C92 1.530296
C84 H200 1.098753
C85 C98 1.389840
C85 C99 1.389777
C86 H202 1.091186
C86 H201 1.093545
C88 C89 1.535500
C88 C96 1.534940
C88 C101 1.526348
C88 H206 1.096425
C89 H207 1.092312
C89 C90 1.536468
C89 H208 1.092415
C90 C100 1.529189
C90 H211 1.091677
C90 H210 1.091079
C91 H215 1.085421
C91 H213 1.086638
C91 H214 1.087983
C93 H217 1.095248
C93 C103 1.535999
C93 C104 1.541660
C94 C95 1.532348
C95 H218 1.096972
C95 C105 1.510421
C96 H219 1.092513
C96 H220 1.092990
C96 C109 1.525015
C98 C106 1.379894
C98 H222 1.079255
C99 H223 1.078346
C99 C107 1.381640
C100 H224 1.091187
C100 C108 1.527952
C100 H225 1.090462
C101 H226 1.086582
C101 H227 1.088180
C101 H228 1.085896
C102 H230 1.095287
C102 C119 1.526140
C102 C118 1.535963
C104 H233 1.092904
C104 H232 1.095502
C105 C125 1.390359
C105 C126 1.388909
C106 C113 1.393306
C106 H235 1.078339
C107 C113 1.390818
C107 H236 1.080020
C108 H237 1.093458
C108 H238 1.095381
C108 C133 1.491289
C109 H241 1.087578
C109 H239 1.087840
C109 H240 1.086619
C111 H242 1.094368
C111 C124 1.512484
C111 C122 1.545333
C114 H243 1.101341
C114 C127 1.549140
C114 C116 1.544898
C115 H244 1.097708
C115 C128 1.501348
C115 C117 1.550891
C116 C135 1.521891
C116 H246 1.097927
C119 H251 1.086967
C119 H250 1.085907
C119 H249 1.086116
C120 H252 1.097647
C120 C129 1.536680
C120 C130 1.536023
C121 H253 1.095348
C121 C139 1.514946
C121 C134 1.521761
C123 C132 1.527678
C123 H255 1.098449
C123 C138 1.515443
C124 C150 1.389686
C124 C149 1.386796
C125 C142 1.379650
C125 H257 1.079583
C126 C143 1.382767
C126 H258 1.080106
C128 C153 1.389415
C128 C154 1.386640
C129 H260 1.102238
C129 C152 1.525420
C131 H261 1.089316
C131 H262 1.090902
C131 C136 1.535672
C133 H264 1.081500
C133 C155 1.337626
C135 H269 1.084515
C135 H268 1.085562
C135 H267 1.085854
C136 H271 1.088319
C136 C144 1.524569
C136 H270 1.089208
C138 C157 1.388865
C138 C158 1.389911
C139 C159 1.389206
C139 C160 1.387077
C140 C156 1.530682
C140 H272 1.096926
C140 C141 1.531275
C142 C151 1.393236
C142 H276 1.077998
C143 H277 1.079236
C143 C151 1.390660
C144 H278 1.089610
C144 N145 1.480712
C144 H279 1.089620
N145 H148 1.035482
N145 H147 1.020449
N145 H146 1.047767
C149 C162 1.383688
C149 H280 1.077819
C150 C161 1.379883
C150 H281 1.077741
C152 H285 1.086896
C152 H283 1.085976
C152 H284 1.085765
C153 H286 1.078462
C153 C163 1.379599
C154 C164 1.382473
C154 H287 1.080039
C155 C166 1.440678
C155 H288 1.080127
C156 C176 1.545474
C156 H290 1.088918
C156 H289 1.089276
C157 C168 1.381155
C157 H291 1.079083
C158 C169 1.381164
C158 H292 1.079582
C159 C170 1.380236
C159 H293 1.077763
C160 C171 1.382232
C160 H294 1.079389
C161 C165 1.399475
C162 C165 1.396928
C163 C167 1.392857
C163 H297 1.078040
C164 C167 1.389651
C164 H298 1.080476
C166 C175 1.343136
C166 H299 1.084143
C168 H300 1.078064
C168 C173 1.392266
C169 H301 1.079830
C169 C173 1.390962
C170 C174 1.391882
C170 H302 1.078335
C171 H303 1.079473
C171 C174 1.388486
C172 C175 1.460762
C175 H304 1.077825

MOLECULAR INFO

Charge: 2
Unpaired electrons: 1
Multiplicity: 2

JOB |

Calculation Setup

Parameter Value
program call xtb enramycin_A.xyz --opt extreme --cycles 10000 --charge +2 --uhf 1 --alpb water
coordinate file enramycin_A.xyz
omp threads 1

xTB Model Parameters

Hamiltonian
Parameter Value
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
zeta-weighting 0.500000
Dispersion
Parameter Value
s8 2.700000
a1 0.520000
a2 5.000000
s9 5.000000
Repulsion
Parameter Value
kExp 1.500000 1.000000
rExp 1.000000
Coulomb
Parameter Value
alpha 2.000000
third order shell-resolved
anisotropic true
a3 3.000000
a5 4.000000
cn-shift 1.200000
cn-exp 4.000000
max-rad 5.000000

Energy Breakdown

Energy Component Value Units
Total Energy -514.9493038217 Eh
SCC Energy -521.1730951242 Eh
Isotropic ES 1.5339484225 Eh
Anisotropic ES -0.0887079625 Eh
Anisotropic XC 0.1299795687 Eh
Dispersion -0.4184663269 Eh
Repulsion Energy 6.2237913025 Eh
Additional Restraining 0 Eh
Property Value Units
Gradient Norm 0.0000475207 Eh/Bohr
HOMO-LUMO Gap 2.809358 eV

Orbital Energies

# Occupation Energy (eV)
1 2.0000 -29.2004

Multipole molecular moments

Dipole moment

Type X Y Z Total (D)
q only -4.309 -34.201 15.871 37.949
full -4.620 -35.233 15.382 98.419

Quadrupole moment (Traceless)

Type XX XY YY XZ YZ ZZ
q only -585.590 122.042 546.699 25.652 -358.274 38.891
q+dip -570.075 111.563 558.599 48.971 -351.455 11.476
full -569.766 114.138 561.149 46.960 -347.052 8.617

Timings

Property Value Units
Wall time 852.526 s
CPU time 851.896 s
End time 2026-01-30T12:06:30.073


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