GENERAL INFO

Title: /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agin_ba_ms0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/303847
Program: Orca 5.0.2 - RELEASE
Author: Mounssef Júnior, Bassim
Formula: H28Al2InO70Si26Ag
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 O48 1.643988
Si1 O46 1.636117
Si1 O40 1.610876
Si1 O73 1.592821
Si2 O42 1.637773
Si2 O39 1.623766
Si2 O58 1.619865
Si2 O49 1.612751
Si3 O36 1.629892
Si3 O35 1.623158
Si3 O37 1.619763
Si3 O54 1.616737
Si4 O31 1.644783
Si4 O43 1.631548
Si4 O75 1.616015
Si4 O41 1.591400
Si5 O51 1.626591
Si5 O72 1.626308
Si5 O45 1.619212
Si5 O29 1.615485
Si6 O34 1.626129
Si6 O35 1.621805
Si6 O95 1.616246
Si6 O71 1.615226
Si7 O32 1.634831
Si7 O64 1.633915
Si7 O96 1.617860
Si7 O44 1.604104
Si8 O41 1.644478
Si8 O33 1.634121
Si8 O39 1.630832
Si8 O67 1.586566
Si9 O44 1.631923
Si9 O69 1.630455
Si9 O53 1.626108
Si9 O48 1.602159
Si10 O47 1.654055
Si10 O43 1.617793
Si10 O34 1.613087
Si10 O50 1.608314
Si11 O68 1.629796
Si11 O28 1.619951
Si11 O38 1.617942
Si11 O51 1.614242
Si12 O52 1.641600
Si12 O96 1.628179
Si12 O29 1.626984
Si12 O27 1.601679
Si13 O55 1.633736
Si13 O63 1.628067
Si13 O57 1.610862
Si13 O68 1.602080
Si14 O61 1.627920
Si14 O66 1.625245
Si14 O54 1.621242
Si14 O74 1.589277
Si15 O57 1.628504
Si15 O60 1.623324
Si15 O30 1.614572
Si15 O59 1.609583
Si16 O63 1.642134
Si16 O64 1.617758
Si16 O72 1.613665
Si16 O70 1.606436
Si17 O61 1.634346
Si17 O75 1.621196
Si17 O71 1.611906
Si17 O94 1.589246
Si18 O70 1.634505
Si18 O58 1.621930
Si18 O62 1.619430
Si18 O69 1.610605
Si19 O78 1.639059
Si19 O55 1.636020
Si19 O92 1.609555
Si19 O89 1.604848
Si20 O83 1.636297
Si20 O59 1.620161
Si20 O76 1.618963
Si20 O81 1.609795
Si21 O85 1.652372
Si21 O86 1.629941
Si21 O84 1.617005
Si21 O65 1.597776
Si22 O80 1.654718
Si22 O88 1.619148
Si22 O36 1.612785
Si22 O87 1.609776
Si23 O89 1.638108
Si23 O82 1.635318
Si23 O28 1.620077
Si23 O77 1.600281
Si24 O92 1.628735
Si24 O60 1.623522
Si24 O90 1.618849
Si24 O85 1.613753
Si25 O93 1.637879
Si25 O79 1.633998
Si25 O76 1.631660
Si25 O56 1.590999
Si26 O91 1.645641
Si26 O88 1.630706
Si26 O66 1.612464
Si26 O93 1.596405
O27 H101 0.982851
O30 Al97 1.771958
O31 H102 0.964895
O32 H103 0.972505
O33 H104 0.972869
O37 H105 0.984912
O38 H106 0.980883
O40 H107 0.965383
O42 H108 0.965843
O45 H109 0.981374
O46 H110 0.959925
O47 H111 0.956648
O49 H112 0.971326
O50 H113 0.972602
O52 H114 0.961271
O53 H115 0.980361
O56 Al97 1.709118
O62 Al98 1.776911
O65 Al97 1.719199
O67 Al98 1.716552
O73 Al98 1.692021
O74 Al97 1.720126
O77 H116 0.982215
O78 H117 0.977250
O79 H118 0.973378
O80 H119 0.958652
O81 H120 0.969606
O82 H121 0.958936
O83 H122 0.963079
O84 H123 0.973171
O86 H124 0.965328
O87 H125 0.975431
O90 H126 0.972676
O91 H127 0.967550
O94 Al98 1.736082
O95 H128 0.981094

Total SCF energy

Value Units
Total Energy -13620.64169516 Eh
Nuclear Repulsion 41659.57609630 Eh
Electronic Energy -55280.21779146 Eh
One Electron Energy -101918.29722429 Eh
Two Electron Energy 46638.07943283 Eh
Potential Energy -26970.78822124 Eh
Kinetic Energy 13350.14652608 Eh
Virial Ratio 2.02026159
Dispersion correction -0.261876171 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 82.44806 -85.62457 -3.17651
y 134.20588 -138.54608 -4.34020
z 42.20848 -38.79735 3.41113
μ [Debye] 16.18854

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -13620.64169516 Eh
Nuclear Repulsion 41659.5760963 Eh
Dispersion correction -0.261876171 Eh

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