GENERAL INFO

Title: LPAGMSAKMLGGVFKID
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285131
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C78H134N19O21S2
Calculation type: Single point
Method: DFT ( TPSS )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 3

Bond distances

Atom1 Atom2 Distance
N1 C2 1.460624
N1 H253 1.000001
N1 H252 1.000000
N1 H254 1.000000
C2 C4 1.541910
C2 C17 1.537521
C2 H3 1.089412
C4 C7 1.544056
C4 H6 1.091782
C4 H5 1.088618
C7 C9 1.530468
C7 C13 1.529149
C7 H8 1.087616
C9 H10 1.089674
C9 H11 1.089610
C9 H12 1.089590
C13 H15 1.088839
C13 H16 1.088260
C13 H14 1.081844
C17 N19 1.352542
C17 O18 1.231289
N19 C29 1.466623
N19 C20 1.459976
C20 C23 1.529341
C20 H22 1.090287
C20 H21 1.088881
C23 C26 1.523891
C23 H24 1.091690
C23 H25 1.091232
C26 C29 1.532291
C26 H28 1.091702
C26 H27 1.090541
C29 C31 1.543538
C29 H30 1.087851
C31 N33 1.334849
C31 O32 1.226458
N33 C35 1.462430
N33 H34 1.010192
C35 C41 1.550270
C35 C37 1.537486
C35 H36 1.091416
C37 H39 1.090102
C37 H38 1.090097
C37 H40 1.089708
C41 N43 1.341676
C41 O42 1.226123
N43 C45 1.472919
N43 H44 1.014069
C45 C48 1.544326
C45 H46 1.089980
C45 H47 1.089767
C48 N50 1.339957
C48 O49 1.228926
N50 C52 1.464529
N50 H51 1.005620
C52 C54 1.539863
C52 C65 1.534531
C52 H53 1.090250
C54 C57 1.534668
C54 H55 1.090426
C54 H56 1.090187
C57 S60 1.812508
C57 H58 1.090933
C57 H59 1.090116
S60 C61 1.812851
C61 H64 1.089525
C61 H63 1.088533
C61 H62 1.087130
C65 N67 1.336484
C65 O66 1.226324
N67 C69 1.469477
N67 H68 1.009904
C69 C76 1.534998
C69 C71 1.529880
C69 H70 1.089635
C71 O74 1.412949
C71 H72 1.089313
C71 H73 1.088206
O74 H75 0.965023
C76 N78 1.337150
C76 O77 1.235304
N78 C80 1.464748
N78 H79 1.007499
C80 C86 1.541457
C80 C82 1.530759
C80 H81 1.091174
C82 H83 1.090792
C82 H84 1.089749
C82 H85 1.089715
C86 N88 1.337201
C86 O87 1.225804
N88 C90 1.472725
N88 H89 1.007690
C90 C108 1.542135
C90 C92 1.542076
C90 H91 1.093780
C92 C95 1.543665
C92 H93 1.090808
C92 H94 1.090495
C95 C98 1.539575
C95 H97 1.090234
C95 H96 1.087367
C98 C101 1.541358
C98 H100 1.092163
C98 H99 1.091242
C101 N104 1.484865
C101 H102 1.094285
C101 H103 1.093928
N104 H105 1.020050
N104 H107 1.011369
N104 H106 1.009537
C108 N110 1.329354
C108 O109 1.232607
N110 C112 1.470630
N110 H111 1.012361
C112 C114 1.540623
C112 C125 1.535661
C112 H113 1.090766
C114 C117 1.533564
C114 H115 1.091596
C114 H116 1.091533
C117 S120 1.815656
C117 H118 1.090037
C117 H119 1.089921
S120 C121 1.815914
C121 H124 1.089979
C121 H122 1.089739
C121 H123 1.089022
C125 N127 1.343370
C125 O126 1.223791
N127 C129 1.469699
N127 H128 1.008352
C129 C131 1.545669
C129 C144 1.537474
C129 H130 1.091497
C131 C134 1.545368
C131 H133 1.090641
C131 H132 1.090145
C134 C136 1.532109
C134 C140 1.527635
C134 H135 1.088335
C136 H138 1.091170
C136 H137 1.089507
C136 H139 1.089296
C140 H141 1.090825
C140 H143 1.088637
C140 H142 1.088363
C144 N146 1.335385
C144 O145 1.228639
N146 C148 1.466151
N146 H147 1.012009
C148 C151 1.532496
C148 H149 1.090201
C148 H150 1.089726
C151 N153 1.333048
C151 O152 1.228895
N153 C155 1.456193
N153 H154 1.011314
C155 C158 1.527442
C155 H157 1.090063
C155 H156 1.088682
C158 N160 1.336529
C158 O159 1.232819
N160 C162 1.468255
N160 H161 1.006768
C162 C164 1.544041
C162 C174 1.525156
C162 H163 1.090926
C164 C166 1.534179
C164 C170 1.531822
C164 H165 1.089582
C166 H169 1.090117
C166 H167 1.089475
C166 H168 1.089451
C170 H171 1.090698
C170 H173 1.089691
C170 H172 1.089421
C174 N176 1.331159
C174 O175 1.230412
N176 C178 1.456814
N176 H177 1.008366
C178 C180 1.533585
C178 C194 1.524760
C178 H179 1.091114
C180 C183 1.518588
C180 H181 1.089334
C180 H182 1.088733
C183 C184 1.407997
C183 C192 1.407901
C184 C186 1.406230
C184 H185 1.078972
C186 C188 1.405406
C186 H187 1.079443
C188 C190 1.404683
C188 H189 1.079727
C190 C192 1.405306
C190 H191 1.079245
C192 H193 1.080597
C194 N196 1.335196
C194 O195 1.231484
N196 C198 1.463773
N196 H197 1.006600
C198 C200 1.547050
C198 C216 1.532723
C198 H199 1.091415
C200 C203 1.546400
C200 H201 1.090738
C200 H202 1.090677
C203 C206 1.540587
C203 H204 1.090887
C203 H205 1.087312
C206 C209 1.533179
C206 H208 1.089791
C206 H207 1.086972
C209 N212 1.481756
C209 H211 1.095388
C209 H210 1.091440
N212 H215 1.026513
N212 H214 1.014470
N212 H213 1.013494
C216 N218 1.330946
C216 O217 1.228821
N218 C220 1.468724
N218 H219 1.007037
C220 C222 1.545619
C220 C235 1.538509
C220 H221 1.091954
C222 C228 1.549775
C222 C224 1.542183
C222 H223 1.092246
C224 H226 1.090804
C224 H225 1.090706
C224 H227 1.089707
C228 C231 1.533512
C228 H229 1.090873
C228 H230 1.090473
C231 H232 1.090144
C231 H234 1.088952
C231 H233 1.088549
C235 N237 1.330036
C235 O236 1.229880
N237 C239 1.465755
N237 H238 1.007372
C239 C241 1.539523
C239 C246 1.535338
C239 H240 1.091734
C241 C244 1.528331
C241 H243 1.092086
C241 H242 1.090563
C244 O248 1.301300
C244 O245 1.252269
C246 O250 1.430000
C246 O247 1.258399
O248 H249 0.960000
O250 H251 0.959999

Total SCF energy

Value Units
Total Energy -6471.93286776 Eh
Nuclear Repulsion 32608.43482321 Eh
Electronic Energy -39080.36769097 Eh
One Electron Energy -73726.37076901 Eh
Two Electron Energy 34646.00307804 Eh
Potential Energy -12919.64107741 Eh
Kinetic Energy 6447.70820965 Eh
Virial Ratio 2.00375710
Dispersion correction -0.510416099 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
3

Dipole moment

NUC ELEC TOTAL
x -10.99697 7.45555 -3.54142
y -23.01497 21.97775 -1.03722
z -34.27860 39.16832 4.88972
μ [Debye] 15.57083

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6471.93286776 Eh
Final Single Point Energy -6472.44328386
Nuclear Repulsion 32608.43482321 Eh
Dispersion correction -0.510416099 Eh

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