GENERAL INFO

Title: /AB-DB Cyclic-polypeptides - Enramycin B +2 Cyclic-polypeptides - Enramycin B +2 freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499888
Program: xtb 6.7.1 (edcfbbe)
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C109H144Cl2N26O31
Calculation type: Geometry optimization Frequency calculation
Method: GFN2-xTB

ATOM INFO

Atomic coordinates [Å]

Atom x y z

Bond distances

Atom1 Atom2 Distance [Å]
Cl1 C165 1.723868
Cl2 C166 1.747332
O3 C72 1.224385
O4 C74 1.213758
O5 C79 1.241725
O6 C83 1.407262
O6 H234 0.971230
O7 C87 1.215117
O8 C92 1.215456
O9 C94 1.213286
O10 C138 1.340478
O10 C120 1.422669
O11 C108 1.410122
O11 H278 0.964376
O12 C107 1.208073
O13 H285 0.975076
O13 C117 1.351837
O14 C114 1.214988
O15 C116 1.232746
O16 C121 1.214530
O17 C122 1.207664
O18 C126 1.215724
O19 H299 0.962993
O19 C133 1.412214
O20 C131 1.225494
O21 C134 1.227737
O22 C136 1.214318
O23 C138 1.198171
O24 C141 1.231269
O25 C155 1.348218
O25 H308 0.968361
O26 C145 1.211829
O27 H309 0.971936
O27 C169 1.354989
O28 H310 0.967702
O28 C171 1.354147
O29 C177 1.368532
O29 H311 0.968903
O30 H312 0.965595
O30 C178 1.382279
O31 C176 1.221800
O32 C180 1.250178
O33 C180 1.245923
N34 H188 1.017152
N34 C69 1.447625
N34 C74 1.354833
N35 C67 1.459631
N35 H36 1.005048
N35 C75 1.323997
N37 H191 1.004517
N37 C70 1.455767
N37 C75 1.328086
N38 C71 1.452874
N38 H194 1.026842
N38 C79 1.320908
N39 C77 1.463114
N39 H195 1.014773
N39 C72 1.334697
N40 H207 1.005563
N40 C75 1.328697
N40 H208 1.005762
N41 C78 1.450350
N41 C94 1.346435
N41 H209 1.011598
N42 C86 1.454534
N42 H213 1.004164
N42 C97 1.330659
N43 C97 1.323618
N43 H44 1.016133
N43 C80 1.457683
N45 C87 1.345100
N45 C93 1.454159
N45 H216 1.020876
N46 C116 1.358616
N46 H220 1.006277
N46 C81 1.446210
N47 C84 1.448385
N47 H225 1.014625
N47 C114 1.350596
N48 C106 1.455082
N48 C92 1.341446
N48 H232 1.007897
N49 C121 1.334558
N49 H237 1.021525
N49 C95 1.456249
N50 H248 1.007974
N50 C107 1.348466
N50 C115 1.451989
N51 C97 1.327492
N51 H250 1.011931
N51 H251 1.006146
N52 C126 1.335072
N52 C53 1.448403
N52 H257 1.010410
C53 C114 1.536512
C53 H54 1.091327
C53 H55 1.094663
N56 C122 1.353691
N56 C125 1.459294
N56 H259 1.012400
N57 C119 1.463048
N57 H262 1.018873
N57 C134 1.332911
C58 N59 1.450321
C58 H61 1.097244
C58 C141 1.532860
C58 C135 1.536805
N59 C136 1.336842
N59 H60 1.029663
N62 H266 1.021157
N62 C127 1.448929
N62 C131 1.339977
N63 C145 1.357366
N63 H268 1.007171
N63 C118 1.438039
N64 H269 1.009443
N64 C141 1.333627
N64 C124 1.453607
N65 C116 1.348821
N65 H276 1.011275
N65 H277 1.005180
N66 H298 1.011715
N66 C144 1.439164
N66 C176 1.353316
C67 C70 1.543978
C67 C68 1.529303
C67 H181 1.095155
C68 H183 1.089624
C68 H182 1.092257
C68 C69 1.538562
C69 C72 1.539366
C69 H184 1.103653
C70 H186 1.093541
C70 H185 1.093277
C71 H187 1.100062
C71 C74 1.537571
C71 C73 1.532678
C73 C76 1.530393
C73 H190 1.091934
C73 H189 1.093089
C76 H192 1.088860
C76 C81 1.531746
C76 H193 1.092271
C77 H196 1.096415
C77 C85 1.500714
C77 C87 1.545210
C78 C83 1.538474
C78 H197 1.094430
C78 C79 1.527588
C80 H198 1.092823
C80 C86 1.543655
C80 C82 1.527605
C81 H199 1.096460
C81 H200 1.091737
C82 H202 1.090627
C82 H201 1.090908
C82 C84 1.541467
C83 H203 1.104075
C83 C91 1.521510
C84 H204 1.097405
C84 C92 1.535936
C85 C99 1.388156
C85 C98 1.389216
C86 H205 1.093257
C86 H206 1.093603
C88 C96 1.535053
C88 C101 1.535443
C88 H210 1.097116
C88 C89 1.534919
C89 C90 1.530242
C89 H212 1.091824
C89 H211 1.090283
C90 C100 1.511687
C90 H214 1.093243
C90 H215 1.093126
C91 H219 1.085992
C91 H217 1.086524
C91 H218 1.086024
C93 C108 1.538592
C93 H221 1.098852
C93 C107 1.544456
C94 C95 1.533800
C95 C109 1.512662
C95 H222 1.098048
C96 C113 1.525150
C96 H224 1.091847
C96 H223 1.091395
C98 H226 1.080044
C98 C110 1.380746
C99 H227 1.077202
C99 C111 1.378738
C100 C112 1.500542
C100 H228 1.083684
C100 C137 1.501505
C101 H230 1.090419
C101 H231 1.091827
C101 C102 1.524390
C102 H105 1.087025
C102 H103 1.088288
C102 H104 1.087196
C106 C122 1.540097
C106 C123 1.525983
C106 H233 1.095062
C108 H235 1.095306
C108 H236 1.091408
C109 C130 1.387177
C109 C129 1.393934
C110 C117 1.394993
C110 H238 1.078505
C111 H239 1.077120
C111 C117 1.390835
C112 H241 1.078922
C112 C137 1.501082
C112 H240 1.079277
C113 H244 1.087778
C113 H243 1.086095
C113 H242 1.088842
C115 H245 1.096090
C115 C126 1.556791
C115 C128 1.507350
C118 H246 1.104225
C118 C131 1.533223
C118 C120 1.550648
C119 H247 1.104532
C119 C132 1.511299
C119 C121 1.556626
C120 C139 1.521295
C120 H249 1.098748
C123 H253 1.085374
C123 H252 1.086578
C123 H254 1.086464
C124 C134 1.538281
C124 H255 1.097147
C124 C133 1.536694
C125 C138 1.523105
C125 H256 1.095370
C125 C143 1.513771
C127 C136 1.550790
C127 H258 1.094119
C127 C142 1.504955
C128 C153 1.386604
C128 C154 1.389698
C129 H260 1.079676
C129 C146 1.377656
C130 C147 1.383167
C130 H261 1.079237
C132 C157 1.387984
C132 C158 1.390154
C133 C156 1.524427
C133 H263 1.102737
C135 C140 1.534895
C135 H264 1.089787
C135 H265 1.090598
C137 H267 1.084073
C137 C159 1.512328
C139 H271 1.086450
C139 H270 1.086570
C139 H272 1.086569
C140 C148 1.525357
C140 H273 1.090101
C140 H274 1.088633
C142 C161 1.392813
C142 C162 1.387683
C143 C163 1.387719
C143 C164 1.389628
C144 H275 1.097744
C144 C160 1.544449
C144 C145 1.523120
C146 C155 1.395333
C146 H279 1.077702
C147 H280 1.080197
C147 C155 1.391520
C148 H281 1.091427
C148 N149 1.477712
C148 H282 1.090813
N149 H150 1.097927
N149 H152 1.040542
N149 H151 1.019383
C153 C166 1.384374
C153 H283 1.078407
C154 H284 1.077540
C154 C165 1.381942
C156 H286 1.087753
C156 H288 1.087704
C156 H287 1.085500
C157 H289 1.080065
C157 C167 1.382785
C158 H290 1.078749
C158 C168 1.379409
C159 C170 1.492639
C159 H229 1.094546
C159 H291 1.093905
C160 H293 1.087935
C160 H292 1.089568
C160 C180 1.533601
C161 H294 1.079752
C161 C172 1.380841
C162 C173 1.380141
C162 H295 1.076620
C163 H296 1.077534
C163 C174 1.383057
C164 C175 1.381209
C164 H297 1.078041
C165 C169 1.397820
C166 C169 1.395775
C167 H300 1.079503
C167 C171 1.392242
C168 H301 1.080601
C168 C171 1.390093
C170 C179 1.330880
C170 H302 1.084298
C172 C177 1.391059
C172 H303 1.078452
C173 C177 1.388780
C173 H304 1.077713
C174 H305 1.079771
C174 C178 1.387568
C175 H306 1.080737
C175 C178 1.385458
C176 C179 1.477234
C179 H307 1.078671

MOLECULAR INFO

Charge: 2
Spin polarization: 1
Multiplicity: 2

JOB |

Calculation Setup

Parameter Value
program call xtb xtbopt.xyz --ohess --charge +2 --uhf 1
coordinate file xtbopt.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 -517.5860942828 Eh
SCC Energy -523.8438634181 Eh
Isotropic ES 1.248261556 Eh
Anisotropic ES -0.053352744 Eh
Anisotropic XC 0.1276514308 Eh
Dispersion -0.4389695055 Eh
Repulsion Energy 6.2577691352 Eh
Additional Restraining 0 Eh
Property Value Units
Gradient Norm 0.1430216733 Eh/Bohr
HOMO-LUMO Gap 0.018249 eV

Orbital Energies

# Occupation Energy (eV)
1 2.0000 -32.2854

Multipole molecular moments

Dipole moment

Type X Y Z Total (D)
q only -30.023 14.240 37.475 50.085
full -31.245 13.228 38.416 130.276

Quadrupole moment (Traceless)

Type XX XY YY XZ YZ ZZ
q only 117.592 -168.131 -679.593 -983.770 492.389 562.001
q+dip 130.765 -182.415 -727.786 -1006.060 491.747 597.021
full 129.986 -180.941 -724.283 -1008.515 492.611 594.297

Timings

Property Value Units
Wall time 3314.031 s
CPU time 3244.143 s
End time 2026-02-10T14:24:13.298


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