GENERAL INFO

Title: KRIVQRIKDFLR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285133
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C71H131N24O16
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 5

Bond distances

Atom1 Atom2 Distance
N1 C2 1.461608
N1 H237 1.000001
N1 H238 1.000000
C2 C4 1.545356
C2 C20 1.532216
C2 H3 1.090311
C4 C7 1.539543
C4 H5 1.091816
C4 H6 1.091561
C7 C10 1.546096
C7 H8 1.090824
C7 H9 1.089504
C10 C13 1.536403
C10 H11 1.091348
C10 H12 1.090513
C13 N16 1.481224
C13 H14 1.094553
C13 H15 1.094357
N16 H18 1.016031
N16 H19 1.011550
N16 H17 1.010876
C20 N22 1.341911
C20 O21 1.227294
N22 C24 1.478423
N22 H23 1.010722
C24 C44 1.540420
C24 C26 1.540034
C24 H25 1.090701
C26 C29 1.546652
C26 H28 1.091375
C26 H27 1.090040
C29 C32 1.547222
C29 H30 1.090550
C29 H31 1.089973
C32 N35 1.478235
C32 H34 1.092142
C32 H33 1.091650
N35 C37 1.324567
N35 H36 1.013006
C37 N38 1.300172
C37 N41 1.299932
N38 H40 1.008994
N38 H39 1.001683
N41 H43 1.028160
N41 H42 1.000122
C44 N46 1.336351
C44 O45 1.227042
N46 C48 1.475665
N46 H47 1.007052
C48 C50 1.551740
C48 C63 1.530719
C48 H49 1.090762
C50 C56 1.551270
C50 C52 1.541839
C50 H51 1.092077
C52 H53 1.090946
C52 H55 1.090800
C52 H54 1.089390
C56 C59 1.533387
C56 H57 1.090540
C56 H58 1.089703
C59 H60 1.090423
C59 H62 1.089765
C59 H61 1.089165
C63 N65 1.337241
C63 O64 1.224597
N65 C67 1.479660
N65 H66 1.008996
C67 C69 1.540999
C67 C79 1.526675
C67 H68 1.090467
C69 C75 1.533191
C69 C71 1.529576
C69 H70 1.090338
C71 H72 1.089842
C71 H73 1.088653
C71 H74 1.088441
C75 H76 1.091925
C75 H77 1.088113
C75 H78 1.087513
C79 N81 1.335070
C79 O80 1.229923
N81 C83 1.453306
N81 H82 1.016138
C83 C85 1.538158
C83 C96 1.535383
C83 H84 1.087686
C85 C88 1.539548
C85 H87 1.091072
C85 H86 1.089644
C88 C91 1.526332
C88 H90 1.088492
C88 H89 1.082714
C91 N93 1.311662
C91 O92 1.227822
N93 H94 1.024256
N93 H95 1.001856
C96 N98 1.347719
C96 O97 1.214678
N98 C100 1.482272
N98 H99 1.015129
C100 C102 1.549126
C100 C120 1.529581
C100 H101 1.090023
C102 C105 1.546036
C102 H104 1.091431
C102 H103 1.088012
C105 C108 1.540630
C105 H106 1.090647
C105 H107 1.090638
C108 N111 1.476962
C108 H109 1.089895
C108 H110 1.089813
N111 C113 1.320365
N111 H112 1.006578
C113 N114 1.305523
C113 N117 1.304836
N114 H116 1.003889
N114 H115 1.001347
N117 H118 1.013755
N117 H119 1.002463
C120 N122 1.331678
C120 O121 1.219506
N122 C124 1.471647
N122 H123 1.012122
C124 C126 1.550162
C124 C139 1.538400
C124 H125 1.089850
C126 C132 1.548324
C126 C128 1.541460
C126 H127 1.088938
C128 H131 1.088915
C128 H130 1.088510
C128 H129 1.087852
C132 C135 1.532327
C132 H134 1.090166
C132 H133 1.087264
C135 H138 1.089681
C135 H136 1.089614
C135 H137 1.088530
C139 N141 1.341112
C139 O140 1.235451
N141 C143 1.471899
N141 H142 1.011586
C143 C145 1.536118
C143 C161 1.535409
C143 H144 1.091653
C145 C148 1.538875
C145 H146 1.091677
C145 H147 1.090670
C148 C151 1.535676
C148 H149 1.091877
C148 H150 1.091071
C151 C154 1.532575
C151 H153 1.091794
C151 H152 1.091097
C154 N157 1.483003
C154 H156 1.094593
C154 H155 1.092221
N157 H159 1.023016
N157 H160 1.010396
N157 H158 1.007320
C161 N163 1.335463
C161 O162 1.222740
N163 C165 1.469713
N163 H164 1.012191
C165 C167 1.547311
C165 C172 1.538046
C165 H166 1.088283
C167 C170 1.530918
C167 H168 1.090382
C167 H169 1.088725
C170 O239 1.301300
C170 O171 1.256912
C172 N174 1.335141
C172 O173 1.230319
N174 C176 1.458522
N174 H175 1.012010
C176 C192 1.535667
C176 C178 1.532390
C176 H177 1.089768
C178 C181 1.518718
C178 H179 1.089503
C178 H180 1.082290
C181 C190 1.409348
C181 C182 1.407847
C182 C184 1.406474
C182 H183 1.082812
C184 C186 1.404856
C184 H185 1.082307
C186 C188 1.403798
C186 H187 1.082635
C188 C190 1.406513
C188 H189 1.082424
C190 H191 1.078478
C192 N194 1.344238
C192 O193 1.227349
N194 C196 1.477292
N194 H195 1.011808
C196 C198 1.543060
C196 C211 1.540731
C196 H197 1.092352
C198 C201 1.548290
C198 H200 1.089989
C198 H199 1.088502
C201 C207 1.531511
C201 C203 1.530736
C201 H202 1.089956
C203 H206 1.089504
C203 H204 1.089126
C203 H205 1.088877
C207 H209 1.089511
C207 H208 1.089479
C207 H210 1.085373
C211 N213 1.337760
C211 O212 1.228297
N213 C215 1.466224
N213 H214 1.016951
C215 C235 1.541767
C215 C217 1.541491
C215 H216 1.090901
C217 C220 1.539619
C217 H219 1.092056
C217 H218 1.085501
C220 C223 1.542258
C220 H221 1.091066
C220 H222 1.084958
C223 N226 1.478987
C223 H224 1.091726
C223 H225 1.091431
N226 C228 1.322816
N226 H227 1.017441
C228 N229 1.303056
C228 N232 1.296576
N229 H230 1.011947
N229 H231 0.999582
N232 H233 1.023098
N232 H234 0.996792
C235 O241 1.430000
C235 O236 1.258400
O239 H240 0.960000
O241 H242 0.960001

Total SCF energy

Value Units
Total Energy -5303.61745072 Eh
Nuclear Repulsion 28666.18249764 Eh
Electronic Energy -33969.79994836 Eh
One Electron Energy -64147.44552072 Eh
Two Electron Energy 30177.64557236 Eh
Potential Energy -10586.88781467 Eh
Kinetic Energy 5283.27036395 Eh
Virial Ratio 2.00385123
Dispersion correction -0.490271537 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
5

Dipole moment

NUC ELEC TOTAL
x -0.86324 -5.96856 -6.83180
y -132.34805 101.97193 -30.37612
z -46.40373 54.60116 8.19744
μ [Debye] 81.83563

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5303.61745072 Eh
Final Single Point Energy -5304.10772226
Nuclear Repulsion 28666.18249764 Eh
Dispersion correction -0.490271537 Eh

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