GENERAL INFO

Title: /AB-DB Lipo-glyco-peptides - Bahlimycin +1 Lipo-glyco-peptides - Bahlimycin +1 opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500179
Program: xtb 6.7.1 (edcfbbe)
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C66H74Cl2N9O24
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 C67 1.748025
Cl2 C96 1.730830
O3 C43 1.412090
O3 C40 1.417466
O4 C40 1.396004
O4 C48 1.413721
O5 C46 1.425103
O5 C47 1.396421
O6 C55 1.385975
O6 C47 1.417721
O7 H126 0.971116
O7 C41 1.407400
O8 H127 0.974135
O8 C42 1.403892
O9 C45 1.402517
O9 H128 0.973353
O10 C44 1.209411
O11 C51 1.410955
O11 H135 0.967294
O12 C65 1.378024
O12 C60 1.366961
O13 C54 1.221240
O14 C64 1.374520
O14 C88 1.381539
O15 C59 1.223406
O16 C71 1.219775
O17 C79 1.244761
O18 C82 1.368000
O18 H167 0.975341
O19 H168 0.966369
O19 C83 1.405832
O20 C84 1.356668
O20 H169 0.969001
O21 C79 1.243226
O22 C80 1.220081
O23 C93 1.353828
O23 H173 0.969879
O24 C89 1.222589
O25 C95 1.227108
O26 C102 1.226260
N27 C38 1.492564
N27 H28 1.026808
N27 H119 1.039547
N27 H118 1.027429
N29 C59 1.334463
N29 H125 1.019124
N29 C50 1.445915
N30 C63 1.448048
N30 H132 1.011095
N30 C54 1.348591
N31 H138 1.015235
N31 C56 1.449588
N31 C71 1.339067
N32 H141 1.014771
N32 C61 1.450482
N32 C80 1.350408
N33 H151 1.013846
N33 C89 1.342774
N33 C77 1.448985
N34 H155 1.011833
N34 C95 1.328967
N34 C78 1.443333
N35 C86 1.482827
N35 H36 1.047142
N35 H160 1.024840
N35 C103 1.472419
N37 H174 1.007613
N37 H175 1.005687
N37 C102 1.335874
C38 C39 1.531763
C38 C44 1.527643
C38 C49 1.528283
C39 C40 1.542227
C39 H104 1.089158
C39 H105 1.089289
C40 H106 1.106485
C41 H107 1.098919
C41 C45 1.532497
C41 C42 1.537171
C42 H108 1.099416
C42 C46 1.536847
C43 H109 1.105058
C43 C52 1.529130
C43 C44 1.507473
C45 C47 1.535325
C45 H110 1.100444
C46 H111 1.096058
C46 C51 1.538477
C47 H112 1.097534
C48 H113 1.094538
C48 C53 1.509600
C48 C50 1.552229
C49 H114 1.085987
C49 H115 1.086513
C49 H116 1.085886
C50 C54 1.538056
C50 H117 1.096680
C51 H120 1.095915
C51 H121 1.095366
C52 H122 1.084792
C52 H124 1.085628
C52 H123 1.085880
C53 C57 1.388066
C53 C58 1.387708
C55 C60 1.401028
C55 C64 1.391670
C56 C66 1.513280
C56 C59 1.531243
C56 H129 1.098675
C57 H130 1.078354
C57 C67 1.383301
C58 C68 1.380016
C58 H131 1.076676
C60 C69 1.388129
C61 H133 1.093752
C61 C62 1.517510
C61 C71 1.545457
C62 C70 1.383745
C62 C69 1.390317
C63 C72 1.504055
C63 H134 1.095660
C63 C79 1.579515
C64 C70 1.391044
C65 C67 1.394493
C65 C68 1.389708
C66 C75 1.388764
C66 C76 1.387111
C68 H136 1.077484
C69 H137 1.079083
C70 H139 1.078320
C72 C81 1.387215
C72 C73 1.397283
C73 C84 1.401416
C73 C74 1.486878
C74 C82 1.403100
C74 C75 1.387794
C75 H140 1.081834
C76 C85 1.380189
C76 H142 1.079191
C77 H143 1.095302
C77 C92 1.528300
C77 C80 1.540325
C78 C83 1.548413
C78 H144 1.093733
C78 C89 1.540591
C81 C93 1.389945
C81 H145 1.079325
C82 C85 1.389599
C83 C90 1.515446
C83 H146 1.098636
C84 C94 1.386354
C85 H147 1.078139
C86 C87 1.534601
C86 C95 1.539187
C86 H148 1.093202
C87 H150 1.091583
C87 H149 1.089232
C87 C91 1.538056
C88 C96 1.393353
C88 C97 1.387675
C90 C98 1.390082
C90 C99 1.386727
C91 C101 1.530267
C91 C100 1.527646
C91 H152 1.094009
C92 H153 1.090823
C92 C102 1.523621
C92 H154 1.091055
C93 C94 1.387488
C94 H156 1.076847
C96 C98 1.381287
C97 H157 1.078555
C97 C99 1.379254
C98 H158 1.077354
C99 H159 1.076923
C100 H162 1.086871
C100 H161 1.086896
C100 H163 1.087940
C101 H166 1.087112
C101 H165 1.087009
C101 H164 1.087064
C103 H170 1.086270
C103 H171 1.087073
C103 H172 1.086657

MOLECULAR INFO

Charge: 1
Spin polarization: 1
Multiplicity: 2

JOB |

Calculation Setup

Parameter Value
program call xtb bahlimycin.xyz --opt extreme --cycles 10000 --charge +1 --uhf 1 --alpb water
coordinate file bahlimycin.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 -312.1006926605 Eh
SCC Energy -315.5679031694 Eh
Isotropic ES 1.0415653313 Eh
Anisotropic ES -0.0846938007 Eh
Anisotropic XC 0.0446027344 Eh
Dispersion -0.2604704606 Eh
Repulsion Energy 3.4672105089 Eh
Additional Restraining 0 Eh
Property Value Units
Gradient Norm 0.0000732734 Eh/Bohr
HOMO-LUMO Gap 2.251337 eV

Orbital Energies

# Occupation Energy (eV)
1 2.0000 -29.2942

Multipole molecular moments

Dipole moment

Type X Y Z Total (D)
q only -10.093 2.306 0.784 10.383
full -9.594 2.573 0.897 25.350

Quadrupole moment (Traceless)

Type XX XY YY XZ YZ ZZ
q only -188.061 -355.431 -73.633 -558.125 475.495 261.693
q+dip -159.241 -335.382 -69.443 -550.210 470.714 228.684
full -159.695 -336.232 -72.194 -549.976 468.156 231.889

Timings

Property Value Units
Wall time 161.059 s
CPU time 160.943 s
End time 2026-02-06T10:42:38.655


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