GENERAL INFO

Title: /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agag_o1_ms0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/303855
Program: Orca 5.0.2 - RELEASE
Author: Mounssef Júnior, Bassim
Formula: H28Al2O71Si26Ag2
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 1.636413
Si1 O48 1.634527
Si1 O73 1.610544
Si1 O40 1.605801
Si2 O42 1.634442
Si2 O39 1.624619
Si2 O58 1.620575
Si2 O49 1.609615
Si3 O36 1.628417
Si3 O35 1.621970
Si3 O54 1.618588
Si3 O37 1.614865
Si4 O31 1.641652
Si4 O43 1.628121
Si4 O75 1.618663
Si4 O41 1.595622
Si5 O72 1.629541
Si5 O51 1.620409
Si5 O45 1.618927
Si5 O29 1.617585
Si6 O34 1.628447
Si6 O35 1.621899
Si6 O71 1.618808
Si6 O95 1.614882
Si7 O32 1.630311
Si7 O64 1.627359
Si7 O96 1.614002
Si7 O44 1.609957
Si8 O41 1.635362
Si8 O33 1.631545
Si8 O39 1.625645
Si8 O67 1.597180
Si9 O69 1.631387
Si9 O53 1.620628
Si9 O44 1.620005
Si9 O48 1.609974
Si10 O47 1.652641
Si10 O43 1.620511
Si10 O34 1.613606
Si10 O50 1.607892
Si11 O68 1.629530
Si11 O51 1.620471
Si11 O38 1.618932
Si11 O28 1.617598
Si12 O52 1.638746
Si12 O96 1.631059
Si12 O29 1.624797
Si12 O27 1.600859
Si13 O63 1.625093
Si13 O55 1.616896
Si13 O57 1.616616
Si13 O68 1.610199
Si14 O66 1.622664
Si14 O61 1.620427
Si14 O54 1.615227
Si14 O74 1.605835
Si15 O30 1.627356
Si15 O57 1.621030
Si15 O59 1.616402
Si15 O60 1.613738
Si16 O63 1.624958
Si16 O64 1.616920
Si16 O70 1.616654
Si16 O72 1.610056
Si17 O75 1.622672
Si17 O61 1.620135
Si17 O71 1.615211
Si17 O94 1.606459
Si18 O62 1.627500
Si18 O70 1.621054
Si18 O58 1.616384
Si18 O69 1.613593
Si19 O78 1.630312
Si19 O55 1.627353
Si19 O89 1.614012
Si19 O92 1.609947
Si20 O83 1.634439
Si20 O76 1.624594
Si20 O59 1.620508
Si20 O81 1.609652
Si21 O86 1.636437
Si21 O85 1.634409
Si21 O65 1.610912
Si21 O84 1.605886
Si22 O80 1.652691
Si22 O88 1.620528
Si22 O36 1.613562
Si22 O87 1.607862
Si23 O82 1.638794
Si23 O89 1.631020
Si23 O28 1.624797
Si23 O77 1.600876
Si24 O60 1.631261
Si24 O90 1.620650
Si24 O92 1.620023
Si24 O85 1.610109
Si25 O93 1.635358
Si25 O79 1.631671
Si25 O76 1.625574
Si25 O56 1.597278
Si26 O91 1.641755
Si26 O88 1.628177
Si26 O66 1.618641
Si26 O93 1.595518
O27 H102 0.979947
O30 Ag100 2.172089
O30 Al97 1.775247
O31 H103 0.965650
O32 H104 0.971511
O33 H105 0.969926
O37 H106 0.981900
O38 H107 0.980123
O40 H108 0.965194
O42 H109 0.962188
O45 H110 0.980096
O46 H111 0.967932
O47 H112 0.957266
O49 H113 0.971158
O50 H114 0.974329
O52 H115 0.960692
O53 H116 0.973938
O56 Al97 1.686929
O62 Ag99 2.167511
O62 Al98 1.775759
O65 Al97 1.712677
O67 Al98 1.686868
O73 Al98 1.711617
O74 Al97 1.747721
O77 H117 0.979962
O78 H118 0.971466
O79 H119 0.969884
O80 H120 0.957228
O81 H121 0.971152
O82 H122 0.960703
O83 H123 0.962183
O84 H124 0.965241
O86 H125 0.968188
O87 H126 0.974187
O90 H127 0.973954
O91 H128 0.965756
O94 Al98 1.748483
O95 H129 0.981948
Al97 Ag100 2.693895
Al98 Ag99 2.695103
Ag99 O101 1.870907
Ag100 O101 1.875187

Total SCF energy

Value Units
Total Energy -13652.40532037 Eh
Nuclear Repulsion 42148.21456775 Eh
Electronic Energy -55800.61988812 Eh
One Electron Energy -102920.08646198 Eh
Two Electron Energy 47119.46657386 Eh
Potential Energy -27059.72786896 Eh
Kinetic Energy 13407.32254860 Eh
Virial Ratio 2.01827977
Dispersion correction -0.260425226 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 120.98432 -123.94238 -2.95806
y 70.35032 -72.01016 -1.65984
z 102.74021 -100.22023 2.51997
μ [Debye] 10.74055

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -13652.40532037 Eh
Nuclear Repulsion 42148.21456775 Eh
Dispersion correction -0.260425226 Eh

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