GENERAL INFO

Title: /AB-DB Lipo-glyco-peptides - Gausemycin A -1 Lipo-glyco-peptides - Gausemycin A -1 opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500537
Program: xtb 6.7.1 (edcfbbe)
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C84H115ClN17O28
Calculation type: Geometry optimization (Solvation)
Method: GFN2-xTB
Solvation model: water

ATOM INFO

Atomic coordinates [Å]

Atom x y z

Bond distances

Atom1 Atom2 Distance [Å]
Cl1 C111 1.733593
O2 C52 1.230232
O3 C53 1.228059
O4 C59 1.235083
O5 C61 1.222611
O6 C62 1.225619
O7 C69 1.226934
O8 C85 1.431773
O8 C81 1.391014
O9 C81 1.422034
O9 C88 1.398782
O10 C74 1.231477
O11 H194 0.967820
O11 C77 1.417625
O12 C75 1.232436
O13 C78 1.401231
O13 H196 0.969437
O14 H199 0.970293
O14 C80 1.404435
O15 C82 1.401707
O15 H202 0.973318
O16 C79 1.224179
O17 C94 1.228390
O18 C95 1.220976
O19 H217 0.969834
O19 C99 1.414502
O20 C100 1.240409
O21 C101 1.245876
O22 C100 1.251774
O23 C101 1.246513
O24 C103 1.221066
O25 C106 1.231120
O26 C112 1.225087
O27 C114 1.406895
O27 H231 0.967566
O28 C118 1.225844
O29 C124 1.235755
N30 C53 1.338548
N30 C48 1.448460
N30 C51 1.451981
N31 C54 1.450429
N31 H141 1.008056
N31 C52 1.333772
N32 C61 1.339269
N32 H149 1.008931
N32 C55 1.459479
N33 C62 1.333905
N33 C56 1.448205
N33 H150 1.033656
N34 C60 1.456532
N34 H152 1.020584
N34 C59 1.327422
N35 H162 1.016065
N35 C63 1.444003
N35 C74 1.325457
N36 C79 1.335838
N36 C64 1.448752
N36 H163 1.016235
N37 H171 1.015408
N37 C76 1.463759
N37 C69 1.339094
N38 C95 1.343701
N38 C73 1.446293
N38 H180 1.011479
N39 H198 1.011329
N39 C103 1.347279
N39 C93 1.450532
N40 H200 1.015278
N40 C90 1.445807
N40 C106 1.330249
N41 C104 1.443739
N41 C94 1.332716
N41 H201 1.022931
N42 H211 1.009874
N42 H212 1.004795
N42 C97 1.337683
N43 C109 1.446808
N43 C112 1.336446
N43 H215 1.014126
N44 C118 1.344170
N44 C102 1.453188
N44 H216 1.009158
N45 H46 1.021377
N45 H230 1.041829
N45 C117 1.475015
N45 H229 1.035478
N47 H234 1.012998
N47 C123 1.445300
N47 C124 1.347894
C48 H132 1.093144
C48 C52 1.521768
C48 C49 1.530863
C49 H134 1.088825
C49 C50 1.530809
C49 H133 1.090376
C50 C51 1.537671
C50 H135 1.086553
C50 H136 1.086727
C51 H138 1.093920
C51 H137 1.086020
C53 C55 1.536357
C54 C56 1.540033
C54 H139 1.094951
C54 C57 1.528492
C55 C58 1.525822
C55 H140 1.095706
C56 H142 1.098184
C56 C59 1.536512
C57 H143 1.086669
C57 H145 1.085467
C57 H144 1.086290
C58 H148 1.085438
C58 H147 1.087214
C58 H146 1.085624
C60 H151 1.094394
C60 C69 1.538271
C60 C65 1.525163
C61 C64 1.539113
C62 C63 1.534905
C63 C67 1.544386
C63 H153 1.098905
C64 H154 1.098576
C64 C68 1.539170
C65 H155 1.091007
C65 H156 1.091882
C65 C66 1.531850
C66 C71 1.527366
C66 C70 1.527116
C66 H157 1.094343
C67 H158 1.091789
C67 H159 1.089082
C67 C72 1.505747
C68 C75 1.526302
C68 H160 1.086604
C68 H161 1.091818
C70 H164 1.086548
C70 H165 1.087060
C70 H166 1.087455
C71 H169 1.087304
C71 H167 1.087327
C71 H168 1.087219
C72 C83 1.387168
C72 C84 1.391155
C73 C77 1.537715
C73 C74 1.533674
C73 H170 1.096631
C75 C87 1.449499
C76 C86 1.533804
C76 C94 1.533220
C76 H172 1.093953
C77 H173 1.100509
C77 C89 1.522706
C78 C81 1.536413
C78 C80 1.561178
C78 H174 1.094274
C79 C90 1.530791
C80 C82 1.548300
C80 H175 1.100469
C81 H176 1.100504
C82 C85 1.533793
C82 H177 1.093523
C83 H178 1.078930
C83 C91 1.383490
C84 H179 1.080303
C84 C92 1.380307
C85 H181 1.095633
C85 H182 1.090923
C86 H183 1.091084
C86 H184 1.090419
C86 C100 1.546602
C87 C97 1.426755
C87 C98 1.404582
C88 C92 1.387773
C88 C91 1.385558
C89 H185 1.093052
C89 H186 1.090608
C89 C101 1.560218
C90 H191 1.094234
C90 H190 1.089113
C91 H188 1.079254
C92 H189 1.079700
C93 C96 1.532084
C93 H187 1.096557
C93 C95 1.534383
C96 H192 1.090034
C96 H193 1.090925
C96 C99 1.542591
C97 C105 1.410375
C98 H197 1.076559
C98 C107 1.371198
C99 C108 1.514292
C99 H195 1.098508
C102 C103 1.528111
C102 H203 1.099746
C102 C110 1.539547
C104 H204 1.090520
C104 H205 1.094119
C104 C112 1.531619
C105 C111 1.368073
C105 H206 1.078103
C106 C109 1.527193
C107 C111 1.394900
C107 H207 1.076751
C108 C116 1.390829
C108 C115 1.389366
C109 H210 1.099977
C109 C114 1.548490
C110 H209 1.089900
C110 H208 1.091271
C110 C113 1.528777
C113 H213 1.091660
C113 H214 1.092153
C113 C117 1.526980
C114 H219 1.092608
C114 H218 1.092002
C115 C119 1.385140
C115 H220 1.082826
C116 C120 1.383547
C116 H221 1.079437
C117 H222 1.090370
C117 H223 1.089952
C118 C121 1.518574
C119 C122 1.384698
C119 H224 1.079965
C120 C122 1.384508
C120 H225 1.078975
C121 C123 1.533035
C121 H226 1.091176
C121 H227 1.087027
C122 H228 1.079088
C123 H232 1.097205
C123 H233 1.093330
C124 C125 1.471198
C125 H235 1.080846
C125 C126 1.345076
C126 H236 1.081119
C126 C127 1.438655
C127 H237 1.081101
C127 C128 1.338054
C128 H238 1.083667
C128 C129 1.495497
C129 C130 1.531316
C129 C131 1.531849
C129 H239 1.091704
C130 H240 1.086944
C130 H241 1.087747
C130 H242 1.087316
C131 H244 1.088923
C131 H245 1.087511
C131 H243 1.087166

MOLECULAR INFO

Charge: -1
Spin polarization: 1
Multiplicity: 2

JOB |

Calculation Setup

Parameter Value
program call xtb gausemycin_A.xyz --opt extreme --cycles 10000 --charge -1 --uhf 1 --alpb water
coordinate file gausemycin_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
Solvation model
Parameter Value
Solvent water
Parameter file internal GFN2-xTB/ALPB
Dielectric constant 8.0200E+01
Reference state gsolv [1 M gas/solution]
Free energy shift 1.0808E-03 Eh 6.7819E-01 kcal/mol
Temperature 2.9815E+02 K
Density 1.0000E+00 kg/L
Solvent mass 1.8000E+01 g/mol
Interaction kernel P16
Born radius scaling (c1) 1.4744E+00
Born radii integrator GBOBC
Born offset 0.0000E+00 a0 0.0000E+00 AA
H-bond correction true
Ion screening false
Surface tension 1.0000E-05 Eh 1.5569E+01 dyn/cm
Grid points 230 per atom
Solvation model ALPB

Energy Breakdown

Energy Component Value Units
Total Energy -407.4908415333 Eh
SCC Energy -412.1458640102 Eh
Isotropic ES 1.335142445 Eh
Anisotropic ES -0.0714955497 Eh
Anisotropic XC 0.089035351 Eh
Dispersion -0.3448243102 Eh
Repulsion Energy 4.6550224769 Eh
Additional Restraining 0 Eh
Property Value Units
Gradient Norm 0.0001156697 Eh/Bohr
HOMO-LUMO Gap 2.320424 eV

Orbital Energies

# Occupation Energy (eV)
1 2.0000 -28.8880

Multipole molecular moments

Dipole moment

Type X Y Z Total (D)
q only -5.358 -9.242 -15.098 18.495
full -4.377 -9.401 -13.654 43.579

Quadrupole moment (Traceless)

Type XX XY YY XZ YZ ZZ
q only 141.215 -10.862 -82.320 -75.228 -278.478 -58.895
q+dip 139.501 -15.272 -98.639 -68.972 -280.192 -40.863
full 140.457 -15.491 -99.330 -65.453 -283.238 -41.127

Timings

Property Value Units
Wall time 589.375 s
CPU time 588.102 s
End time 2026-02-06T15:20:53.950


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