GENERAL INFO

Title: /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_ba_ms0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/303760
Program: Orca 5.0.2 - RELEASE
Author: Mounssef Júnior, Bassim
Formula: H28Al2CoGaO70Si26
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 1.642300
Si1 O46 1.635275
Si1 O40 1.606372
Si1 O73 1.594942
Si2 O42 1.638242
Si2 O39 1.625789
Si2 O58 1.622632
Si2 O49 1.611428
Si3 O36 1.628350
Si3 O35 1.628240
Si3 O37 1.618409
Si3 O54 1.616620
Si4 O31 1.641724
Si4 O43 1.628088
Si4 O75 1.620958
Si4 O41 1.589544
Si5 O72 1.634355
Si5 O51 1.622763
Si5 O45 1.619667
Si5 O29 1.614771
Si6 O34 1.624419
Si6 O71 1.620924
Si6 O35 1.616573
Si6 O95 1.614135
Si7 O64 1.639107
Si7 O32 1.631085
Si7 O96 1.617050
Si7 O44 1.606285
Si8 O41 1.643690
Si8 O33 1.632407
Si8 O39 1.628662
Si8 O67 1.588208
Si9 O69 1.633986
Si9 O44 1.630970
Si9 O53 1.626141
Si9 O48 1.601682
Si10 O47 1.651834
Si10 O43 1.619299
Si10 O34 1.612480
Si10 O50 1.606666
Si11 O68 1.632561
Si11 O51 1.618392
Si11 O38 1.616954
Si11 O28 1.612760
Si12 O52 1.640028
Si12 O96 1.629560
Si12 O29 1.628659
Si12 O27 1.602208
Si13 O63 1.654214
Si13 O57 1.614490
Si13 O55 1.607913
Si13 O68 1.601769
Si14 O61 1.647037
Si14 O66 1.628319
Si14 O54 1.623464
Si14 O74 1.578654
Si15 O30 1.637607
Si15 O57 1.637118
Si15 O59 1.614313
Si15 O60 1.602635
Si16 O63 1.653788
Si16 O70 1.613528
Si16 O64 1.611582
Si16 O72 1.609454
Si17 O61 1.642839
Si17 O75 1.617697
Si17 O94 1.605022
Si17 O71 1.604671
Si18 O70 1.631065
Si18 O62 1.629897
Si18 O58 1.624034
Si18 O69 1.608978
Si19 O55 1.637962
Si19 O78 1.628611
Si19 O89 1.614030
Si19 O92 1.603263
Si20 O83 1.636051
Si20 O59 1.624472
Si20 O76 1.620268
Si20 O81 1.610795
Si21 O85 1.649365
Si21 O86 1.636797
Si21 O84 1.606985
Si21 O65 1.592650
Si22 O80 1.655787
Si22 O88 1.618365
Si22 O36 1.614191
Si22 O87 1.610155
Si23 O82 1.638078
Si23 O89 1.629276
Si23 O28 1.626233
Si23 O77 1.600157
Si24 O60 1.638505
Si24 O92 1.627646
Si24 O90 1.623011
Si24 O85 1.598490
Si25 O93 1.643210
Si25 O76 1.635203
Si25 O79 1.634131
Si25 O56 1.586737
Si26 O91 1.646265
Si26 O88 1.632165
Si26 O66 1.618017
Si26 O93 1.594827
O27 H101 0.985023
O30 Al97 1.800764
O31 H102 0.963795
O32 H103 0.975539
O33 H104 0.972837
O37 H105 0.987803
O38 H106 0.978239
O40 H107 0.963026
O42 H108 0.970551
O45 H109 0.982640
O46 H110 0.959332
O47 H111 0.956736
O49 H112 0.972094
O50 H113 0.970640
O52 H114 0.962314
O53 H115 0.984447
O56 Al97 1.717867
O62 Co99 2.024186
O62 Al98 1.797282
O65 Al97 1.692712
O67 Al98 1.709556
O73 Al98 1.680904
O74 Al97 1.728504
O77 H116 0.979874
O78 H117 0.972542
O79 H118 0.977566
O80 H119 0.958646
O81 H120 0.970432
O82 H121 0.960507
O83 H122 0.965601
O84 H123 0.965497
O86 H124 0.961815
O87 H125 0.979065
O90 H126 0.977774
O91 H127 0.965762
O94 Co99 2.014972
O94 Al98 1.746009
O95 H128 0.981174
Al98 Co99 2.627160
Co99 Ga100 2.317880

Total SCF energy

Value Units
Total Energy -16590.17074505 Eh
Nuclear Repulsion 43594.01169185 Eh
Electronic Energy -60184.18243691 Eh
One Electron Energy -109781.05297683 Eh
Two Electron Energy 49596.87053993 Eh
Potential Energy -33111.93831354 Eh
Kinetic Energy 16521.76756848 Eh
Virial Ratio 2.00414019
Dispersion correction -0.256317835 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.16060 -2.93647 -3.09707
y -2.25895 1.04285 -1.21610
z 4.72842 -1.74793 2.98049
μ [Debye] 11.35419

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -16590.17074505 Eh
Nuclear Repulsion 43594.01169185 Eh
Dispersion correction -0.256317835 Eh

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