GENERAL INFO

Title: /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agag_o2_ms0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/303853
Program: Orca 5.0.2 - RELEASE
Author: Mounssef Júnior, Bassim
Formula: H28Al2O72Si26Ag2
Calculation type: Single point
Method: DFT ( pbe )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Si1 O46 1.633170
Si1 O48 1.630575
Si1 O73 1.622877
Si1 O40 1.609802
Si2 O42 1.635014
Si2 O39 1.622624
Si2 O58 1.620897
Si2 O49 1.609597
Si3 O36 1.630389
Si3 O35 1.621734
Si3 O37 1.617325
Si3 O54 1.613527
Si4 O31 1.643488
Si4 O43 1.629687
Si4 O75 1.613308
Si4 O41 1.599116
Si5 O72 1.625807
Si5 O51 1.620483
Si5 O29 1.619411
Si5 O45 1.618392
Si6 O34 1.630428
Si6 O35 1.621985
Si6 O95 1.617362
Si6 O71 1.613577
Si7 O32 1.631701
Si7 O64 1.624446
Si7 O44 1.613384
Si7 O96 1.612515
Si8 O33 1.633245
Si8 O41 1.631494
Si8 O39 1.625987
Si8 O67 1.600477
Si9 O69 1.625740
Si9 O53 1.619436
Si9 O48 1.618399
Si9 O44 1.617808
Si10 O47 1.653326
Si10 O43 1.619940
Si10 O34 1.612270
Si10 O50 1.609183
Si11 O68 1.626012
Si11 O51 1.620619
Si11 O28 1.619234
Si11 O38 1.618365
Si12 O52 1.638754
Si12 O96 1.632752
Si12 O29 1.622596
Si12 O27 1.600965
Si13 O55 1.620421
Si13 O63 1.619159
Si13 O57 1.616044
Si13 O68 1.611300
Si14 O66 1.626518
Si14 O54 1.621559
Si14 O61 1.615508
Si14 O74 1.601057
Si15 O30 1.624628
Si15 O60 1.620796
Si15 O57 1.617526
Si15 O59 1.614711
Si16 O64 1.620578
Si16 O63 1.619081
Si16 O70 1.615718
Si16 O72 1.611256
Si17 O75 1.626771
Si17 O71 1.621894
Si17 O61 1.615598
Si17 O94 1.600802
Si18 O62 1.624263
Si18 O69 1.621199
Si18 O70 1.617625
Si18 O58 1.614537
Si19 O78 1.631602
Si19 O55 1.624569
Si19 O92 1.613225
Si19 O89 1.612839
Si20 O83 1.634966
Si20 O76 1.622839
Si20 O59 1.620882
Si20 O81 1.609626
Si21 O86 1.633802
Si21 O85 1.630371
Si21 O65 1.622875
Si21 O84 1.609570
Si22 O80 1.653308
Si22 O88 1.619996
Si22 O36 1.612145
Si22 O87 1.609147
Si23 O82 1.638741
Si23 O89 1.632542
Si23 O28 1.622843
Si23 O77 1.600975
Si24 O60 1.625993
Si24 O90 1.619546
Si24 O85 1.618081
Si24 O92 1.617878
Si25 O79 1.633256
Si25 O93 1.631461
Si25 O76 1.625914
Si25 O56 1.600749
Si26 O91 1.643633
Si26 O88 1.629556
Si26 O66 1.613394
Si26 O93 1.598979
O27 H103 0.979243
O30 Ag100 2.271462
O30 Al97 1.769880
O31 H104 0.967172
O32 H105 0.970781
O33 H106 0.969854
O37 H107 0.980438
O38 H108 0.978780
O40 H109 0.967487
O42 H110 0.961198
O45 H111 0.978765
O46 H112 0.972298
O47 H113 0.957134
O49 H114 0.971585
O50 H115 0.974126
O52 H116 0.959801
O53 H117 0.972981
O56 Al97 1.682802
O62 Ag99 2.276673
O62 Al98 1.768789
O65 Al97 1.748845
O67 Al98 1.683075
O73 Al98 1.751091
O74 Al97 1.731246
O77 H118 0.979256
O78 H119 0.970867
O79 H120 0.969742
O80 H121 0.957084
O81 H122 0.971782
O82 H123 0.959829
O83 H124 0.961353
O84 H125 0.967300
O86 H126 0.972717
O87 H127 0.973851
O90 H128 0.973097
O91 H129 0.967228
O94 Al98 1.730368
O95 H130 0.980536
Al97 Ag100 2.643796
Al98 Ag99 2.645455
Ag99 O101 2.146540
Ag99 O102 2.007613
Ag100 O101 2.140990
Ag100 O102 2.010009
O101 O102 1.357616

Total SCF energy

Value Units
Total Energy -13727.47541697 Eh
Nuclear Repulsion 42823.01249602 Eh
Electronic Energy -56550.48791299 Eh
One Electron Energy -104370.51734015 Eh
Two Electron Energy 47820.02942716 Eh
Potential Energy -27209.79822528 Eh
Kinetic Energy 13482.32280831 Eh
Virial Ratio 2.01818326
Dispersion correction -0.262648976 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 171.54976 -175.68041 -4.13065
y 97.28911 -99.62697 -2.33786
z 115.20825 -112.76554 2.44271
μ [Debye] 13.56823

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -13727.47541697 Eh
Nuclear Repulsion 42823.01249602 Eh
Dispersion correction -0.262648976 Eh

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