GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_rc2_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303747 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoGaO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.633050 |
| Si1 | O48 | 1.632382 |
| Si1 | O40 | 1.603728 |
| Si1 | O73 | 1.603619 |
| Si2 | O42 | 1.634058 |
| Si2 | O39 | 1.626554 |
| Si2 | O58 | 1.623428 |
| Si2 | O49 | 1.607780 |
| Si3 | O35 | 1.629298 |
| Si3 | O36 | 1.627447 |
| Si3 | O37 | 1.615987 |
| Si3 | O54 | 1.610995 |
| Si4 | O31 | 1.637705 |
| Si4 | O43 | 1.624189 |
| Si4 | O75 | 1.618397 |
| Si4 | O41 | 1.595705 |
| Si5 | O72 | 1.629970 |
| Si5 | O45 | 1.621111 |
| Si5 | O29 | 1.619532 |
| Si5 | O51 | 1.619304 |
| Si6 | O34 | 1.630189 |
| Si6 | O71 | 1.627518 |
| Si6 | O95 | 1.616675 |
| Si6 | O35 | 1.614404 |
| Si7 | O32 | 1.630205 |
| Si7 | O64 | 1.626385 |
| Si7 | O96 | 1.615983 |
| Si7 | O44 | 1.615705 |
| Si8 | O41 | 1.631934 |
| Si8 | O33 | 1.627808 |
| Si8 | O39 | 1.624641 |
| Si8 | O67 | 1.597699 |
| Si9 | O69 | 1.640133 |
| Si9 | O53 | 1.622254 |
| Si9 | O44 | 1.616644 |
| Si9 | O48 | 1.607163 |
| Si10 | O47 | 1.651522 |
| Si10 | O43 | 1.622675 |
| Si10 | O34 | 1.612555 |
| Si10 | O50 | 1.607586 |
| Si11 | O68 | 1.622635 |
| Si11 | O51 | 1.621932 |
| Si11 | O38 | 1.618451 |
| Si11 | O28 | 1.617067 |
| Si12 | O52 | 1.639494 |
| Si12 | O96 | 1.632986 |
| Si12 | O29 | 1.624630 |
| Si12 | O27 | 1.602639 |
| Si13 | O63 | 1.629775 |
| Si13 | O55 | 1.617463 |
| Si13 | O68 | 1.610828 |
| Si13 | O57 | 1.609442 |
| Si14 | O61 | 1.633743 |
| Si14 | O54 | 1.624177 |
| Si14 | O66 | 1.623324 |
| Si14 | O74 | 1.579367 |
| Si15 | O57 | 1.625877 |
| Si15 | O60 | 1.616366 |
| Si15 | O59 | 1.614426 |
| Si15 | O30 | 1.610682 |
| Si16 | O70 | 1.629869 |
| Si16 | O63 | 1.615849 |
| Si16 | O64 | 1.615225 |
| Si16 | O72 | 1.613223 |
| Si17 | O94 | 1.627668 |
| Si17 | O75 | 1.618933 |
| Si17 | O71 | 1.613010 |
| Si17 | O61 | 1.602722 |
| Si18 | O62 | 1.655976 |
| Si18 | O58 | 1.616789 |
| Si18 | O70 | 1.608041 |
| Si18 | O69 | 1.606120 |
| Si19 | O78 | 1.633531 |
| Si19 | O55 | 1.627938 |
| Si19 | O89 | 1.615120 |
| Si19 | O92 | 1.607243 |
| Si20 | O83 | 1.634372 |
| Si20 | O76 | 1.621108 |
| Si20 | O59 | 1.616118 |
| Si20 | O81 | 1.611620 |
| Si21 | O85 | 1.639464 |
| Si21 | O86 | 1.635127 |
| Si21 | O84 | 1.613239 |
| Si21 | O65 | 1.595387 |
| Si22 | O80 | 1.655779 |
| Si22 | O88 | 1.616781 |
| Si22 | O36 | 1.615254 |
| Si22 | O87 | 1.608911 |
| Si23 | O82 | 1.639282 |
| Si23 | O89 | 1.630229 |
| Si23 | O28 | 1.623938 |
| Si23 | O77 | 1.601549 |
| Si24 | O60 | 1.628987 |
| Si24 | O92 | 1.625796 |
| Si24 | O90 | 1.624157 |
| Si24 | O85 | 1.606055 |
| Si25 | O93 | 1.644652 |
| Si25 | O79 | 1.634944 |
| Si25 | O76 | 1.629390 |
| Si25 | O56 | 1.588728 |
| Si26 | O91 | 1.645211 |
| Si26 | O88 | 1.633335 |
| Si26 | O66 | 1.617107 |
| Si26 | O93 | 1.591602 |
| O27 | H107 | 0.982740 |
| O30 | Al97 | 1.756842 |
| O31 | H108 | 0.961882 |
| O32 | H109 | 0.973413 |
| O33 | H110 | 0.968223 |
| O37 | H111 | 0.982489 |
| O38 | H112 | 0.978287 |
| O40 | H113 | 0.962196 |
| O42 | H114 | 0.965185 |
| O45 | H115 | 0.981612 |
| O46 | H116 | 0.957040 |
| O47 | H117 | 0.958495 |
| O49 | H118 | 0.971595 |
| O50 | H119 | 0.974930 |
| O52 | H120 | 0.961781 |
| O53 | H121 | 0.977842 |
| O56 | Al97 | 1.711773 |
| O62 | Co99 | 1.858858 |
| O62 | Al98 | 1.808530 |
| O65 | Al97 | 1.702383 |
| O67 | Al98 | 1.683456 |
| O73 | Al98 | 1.676050 |
| O74 | Al97 | 1.732070 |
| O77 | H122 | 0.980500 |
| O78 | H123 | 0.972094 |
| O79 | H124 | 0.971909 |
| O80 | H125 | 0.956969 |
| O81 | H126 | 0.967873 |
| O82 | H127 | 0.959419 |
| O83 | H128 | 0.959350 |
| O84 | H129 | 0.965986 |
| O86 | H130 | 0.962796 |
| O87 | H131 | 0.976503 |
| O90 | H132 | 0.973922 |
| O91 | H133 | 0.965800 |
| O94 | Co99 | 2.041598 |
| O94 | Al98 | 1.763500 |
| O95 | H134 | 0.984193 |
| Al98 | Co99 | 2.504668 |
| Co99 | O101 | 1.547144 |
| Ga100 | O101 | 2.084860 |
| C102 | H104 | 1.088902 |
| C102 | H106 | 1.086643 |
| C102 | H103 | 1.086617 |
| C102 | H105 | 1.081096 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16705.68333613 | Eh |
| Nuclear Repulsion | 44914.98006933 | Eh |
| Electronic Energy | -61620.66340546 | Eh |
| One Electron Energy | -112573.03713875 | Eh |
| Two Electron Energy | 50952.37373329 | Eh |
| Potential Energy | -33342.97214466 | Eh |
| Kinetic Energy | 16637.28880852 | Eh |
| Virial Ratio | 2.00411092 | |
| Dispersion correction | -0.263403325 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.47868 | -3.10306 | -3.58174 |
| y | -3.66150 | 2.16685 | -1.49465 |
| z | 8.30639 | -6.04591 | 2.26048 |
| μ [Debye] | 11.41620 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16705.68333613 | Eh |
| Nuclear Repulsion | 44914.98006933 | Eh |
| <S^2> | 2.386 | (expected value: 2) |
| Dispersion correction | -0.263403325 | Eh |
Report data
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