GENERAL INFO

Title: /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_rc2_ms0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/303748
Program: Orca 5.0.2 - RELEASE
Author: Mounssef Júnior, Bassim
Formula: CH32Al2CoGaO71Si26
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 1.634141
Si1 O46 1.633655
Si1 O40 1.604512
Si1 O73 1.602273
Si2 O42 1.634425
Si2 O39 1.625585
Si2 O58 1.622473
Si2 O49 1.608401
Si3 O36 1.628566
Si3 O35 1.626391
Si3 O37 1.616180
Si3 O54 1.614314
Si4 O31 1.638614
Si4 O43 1.625641
Si4 O75 1.615792
Si4 O41 1.596036
Si5 O72 1.631760
Si5 O45 1.621821
Si5 O51 1.620840
Si5 O29 1.618613
Si6 O34 1.631081
Si6 O71 1.625390
Si6 O95 1.617591
Si6 O35 1.617175
Si7 O32 1.629753
Si7 O64 1.628591
Si7 O96 1.616888
Si7 O44 1.613592
Si8 O41 1.632063
Si8 O33 1.628294
Si8 O39 1.625245
Si8 O67 1.596229
Si9 O69 1.637857
Si9 O53 1.623118
Si9 O44 1.618571
Si9 O48 1.607002
Si10 O47 1.652797
Si10 O43 1.621954
Si10 O34 1.613054
Si10 O50 1.608384
Si11 O68 1.625958
Si11 O51 1.621003
Si11 O38 1.618749
Si11 O28 1.615793
Si12 O52 1.640030
Si12 O96 1.632234
Si12 O29 1.626024
Si12 O27 1.602825
Si13 O63 1.636436
Si13 O55 1.613815
Si13 O57 1.613660
Si13 O68 1.608549
Si14 O61 1.627866
Si14 O66 1.622467
Si14 O54 1.621338
Si14 O74 1.585828
Si15 O30 1.630854
Si15 O57 1.623228
Si15 O59 1.614548
Si15 O60 1.608473
Si16 O63 1.627349
Si16 O70 1.625555
Si16 O64 1.613947
Si16 O72 1.613746
Si17 O75 1.620037
Si17 O94 1.619130
Si17 O71 1.616961
Si17 O61 1.603571
Si18 O62 1.643672
Si18 O58 1.616768
Si18 O70 1.612983
Si18 O69 1.608171
Si19 O78 1.631203
Si19 O55 1.630798
Si19 O89 1.615477
Si19 O92 1.607936
Si20 O83 1.635123
Si20 O76 1.622458
Si20 O59 1.619708
Si20 O81 1.610388
Si21 O85 1.643004
Si21 O86 1.634334
Si21 O84 1.609630
Si21 O65 1.594307
Si22 O80 1.655294
Si22 O88 1.618407
Si22 O36 1.614674
Si22 O87 1.609025
Si23 O82 1.639203
Si23 O89 1.630150
Si23 O28 1.624843
Si23 O77 1.601332
Si24 O60 1.635065
Si24 O92 1.625440
Si24 O90 1.623702
Si24 O85 1.603280
Si25 O93 1.642235
Si25 O79 1.632612
Si25 O76 1.630726
Si25 O56 1.588663
Si26 O91 1.644119
Si26 O88 1.631929
Si26 O66 1.615537
Si26 O93 1.593176
O27 H107 0.984354
O30 Ga100 2.211426
O30 Al97 1.779788
O31 H108 0.962020
O32 H109 0.973261
O33 H110 0.967587
O37 H111 0.983026
O38 H112 0.979381
O40 H113 0.964212
O42 H114 0.964852
O45 H115 0.983797
O46 H116 0.957473
O47 H117 0.958857
O49 H118 0.970791
O50 H119 0.976433
O52 H120 0.962373
O53 H121 0.978438
O56 Al97 1.708909
O62 Co99 1.904610
O62 Al98 1.797473
O65 Al97 1.691570
O67 Al98 1.682544
O73 Al98 1.683669
O74 Al97 1.731665
O77 H122 0.980591
O78 H123 0.972490
O79 H124 0.972121
O80 H125 0.957277
O81 H126 0.969677
O82 H127 0.960115
O83 H128 0.962809
O84 H129 0.964494
O86 H130 0.958701
O87 H131 0.976959
O90 H132 0.975588
O91 H133 0.965378
O94 Co99 2.118878
O94 Al98 1.758253
O95 H134 0.985456
Al98 Co99 2.498904
Co99 Ga100 2.616642
Co99 O101 1.545728
Ga100 O101 1.991071
C102 H106 1.089118
C102 H103 1.088478
C102 H104 1.086667
C102 H105 1.083202

Total SCF energy

Value Units
Total Energy -16705.66536146 Eh
Nuclear Repulsion 45094.78036896 Eh
Electronic Energy -61800.44573042 Eh
One Electron Energy -112931.97203484 Eh
Two Electron Energy 51131.52630442 Eh
Potential Energy -33342.52070373 Eh
Kinetic Energy 16636.85534227 Eh
Virial Ratio 2.00413600
Dispersion correction -0.265026336 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.12683 -4.41796 -3.29113
y -8.91214 7.28809 -1.62404
z 6.78723 -4.09228 2.69494
μ [Debye] 11.57335

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -16705.66536146 Eh
Nuclear Repulsion 45094.78036896 Eh
Dispersion correction -0.265026336 Eh

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