GENERAL INFO

Title: /DEF2SVP_SINGLEPOINT_DATA_AND_FFS crfe_ba_ms0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/303635
Program: Orca 5.0.2 - RELEASE
Author: Mounssef Júnior, Bassim
Formula: H28Al2CrFeO70Si26
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 1.641922
Si1 O46 1.637936
Si1 O40 1.607018
Si1 O73 1.594709
Si2 O42 1.637574
Si2 O39 1.626186
Si2 O58 1.618847
Si2 O49 1.611212
Si3 O35 1.628511
Si3 O36 1.626997
Si3 O37 1.617807
Si3 O54 1.615049
Si4 O31 1.641914
Si4 O43 1.627425
Si4 O75 1.616848
Si4 O41 1.591566
Si5 O72 1.631117
Si5 O45 1.620770
Si5 O51 1.620171
Si5 O29 1.616480
Si6 O34 1.626570
Si6 O71 1.618448
Si6 O35 1.616182
Si6 O95 1.615720
Si7 O64 1.633060
Si7 O32 1.631887
Si7 O96 1.617239
Si7 O44 1.608209
Si8 O41 1.644721
Si8 O33 1.631937
Si8 O39 1.628123
Si8 O67 1.587407
Si9 O69 1.635590
Si9 O44 1.626862
Si9 O53 1.626382
Si9 O48 1.602090
Si10 O47 1.652277
Si10 O43 1.619698
Si10 O34 1.611673
Si10 O50 1.608128
Si11 O68 1.628863
Si11 O51 1.620915
Si11 O38 1.620091
Si11 O28 1.615339
Si12 O52 1.639962
Si12 O96 1.629965
Si12 O29 1.626795
Si12 O27 1.602765
Si13 O63 1.639053
Si13 O55 1.612884
Si13 O68 1.609917
Si13 O57 1.604729
Si14 O61 1.641300
Si14 O66 1.627128
Si14 O54 1.623693
Si14 O74 1.571772
Si15 O57 1.636398
Si15 O59 1.624072
Si15 O60 1.610935
Si15 O30 1.607562
Si16 O63 1.630825
Si16 O64 1.614104
Si16 O70 1.611405
Si16 O72 1.611004
Si17 O61 1.629616
Si17 O75 1.623776
Si17 O71 1.610215
Si17 O94 1.593247
Si18 O58 1.625423
Si18 O70 1.622988
Si18 O62 1.619563
Si18 O69 1.608743
Si19 O55 1.633822
Si19 O78 1.631620
Si19 O89 1.617076
Si19 O92 1.603332
Si20 O83 1.638855
Si20 O76 1.622823
Si20 O59 1.617306
Si20 O81 1.613721
Si21 O85 1.647100
Si21 O86 1.639277
Si21 O84 1.609706
Si21 O65 1.590598
Si22 O80 1.656813
Si22 O88 1.617183
Si22 O36 1.614241
Si22 O87 1.609669
Si23 O82 1.640456
Si23 O89 1.627791
Si23 O28 1.626773
Si23 O77 1.602207
Si24 O92 1.631236
Si24 O60 1.631173
Si24 O90 1.626541
Si24 O85 1.599963
Si25 O93 1.648255
Si25 O79 1.636320
Si25 O76 1.631967
Si25 O56 1.583977
Si26 O91 1.647219
Si26 O88 1.633692
Si26 O66 1.617707
Si26 O93 1.591339
O27 H101 0.984790
O30 Al97 1.751256
O31 H102 0.963843
O32 H103 0.974783
O33 H104 0.974810
O37 H105 0.986192
O38 H106 0.980594
O40 H107 0.964547
O42 H108 0.969009
O45 H109 0.981601
O46 H110 0.962249
O47 H111 0.956566
O49 H112 0.971268
O50 H113 0.973805
O52 H114 0.961612
O53 H115 0.982643
O56 Al97 1.727229
O62 Cr99 2.112292
O62 Al98 1.767129
O65 Al97 1.697533
O67 Al98 1.718124
O73 Al98 1.686867
O74 Al97 1.723413
O77 H116 0.983324
O78 H117 0.973450
O79 H118 0.977513
O80 H119 0.958148
O81 H120 0.971382
O82 H121 0.961346
O83 H122 0.967688
O84 H123 0.966105
O86 H124 0.962066
O87 H125 0.977773
O90 H126 0.980341
O91 H127 0.965581
O94 Al98 1.738591
O95 H128 0.982495
Al98 Cr99 2.700698
Cr99 Fe100 2.118633

Total SCF energy

Value Units
Total Energy -15590.80145076 Eh
Nuclear Repulsion 42893.68485563 Eh
Electronic Energy -58484.48630640 Eh
One Electron Energy -106964.17081611 Eh
Two Electron Energy 48479.68450971 Eh
Potential Energy -31114.06041102 Eh
Kinetic Energy 15523.25896026 Eh
Virial Ratio 2.00435105
Dispersion correction -0.259930814 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.34680 -3.73774 -3.39094
y -2.41548 1.80960 -0.60588
z 4.45647 -1.46949 2.98698
μ [Debye] 11.58894

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -15590.80145076 Eh
Nuclear Repulsion 42893.68485563 Eh
Dispersion correction -0.259930814 Eh

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