GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agag_o2_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303852 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2O72Si26Ag2 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.634731 |
| Si1 | O48 | 1.631458 |
| Si1 | O73 | 1.616396 |
| Si1 | O40 | 1.607386 |
| Si2 | O42 | 1.634256 |
| Si2 | O39 | 1.625666 |
| Si2 | O58 | 1.619443 |
| Si2 | O49 | 1.609341 |
| Si3 | O36 | 1.628214 |
| Si3 | O35 | 1.620939 |
| Si3 | O54 | 1.617884 |
| Si3 | O37 | 1.615142 |
| Si4 | O31 | 1.641345 |
| Si4 | O43 | 1.628005 |
| Si4 | O75 | 1.619179 |
| Si4 | O41 | 1.596310 |
| Si5 | O72 | 1.627431 |
| Si5 | O51 | 1.619808 |
| Si5 | O45 | 1.619107 |
| Si5 | O29 | 1.618648 |
| Si6 | O34 | 1.628819 |
| Si6 | O35 | 1.621836 |
| Si6 | O71 | 1.617584 |
| Si6 | O95 | 1.615738 |
| Si7 | O32 | 1.629734 |
| Si7 | O64 | 1.624571 |
| Si7 | O96 | 1.614910 |
| Si7 | O44 | 1.613406 |
| Si8 | O41 | 1.633859 |
| Si8 | O33 | 1.631783 |
| Si8 | O39 | 1.623725 |
| Si8 | O67 | 1.598586 |
| Si9 | O69 | 1.630819 |
| Si9 | O53 | 1.620517 |
| Si9 | O44 | 1.616567 |
| Si9 | O48 | 1.614405 |
| Si10 | O47 | 1.653119 |
| Si10 | O43 | 1.620256 |
| Si10 | O34 | 1.613562 |
| Si10 | O50 | 1.608579 |
| Si11 | O68 | 1.627222 |
| Si11 | O51 | 1.620671 |
| Si11 | O38 | 1.619094 |
| Si11 | O28 | 1.618141 |
| Si12 | O52 | 1.638992 |
| Si12 | O96 | 1.631878 |
| Si12 | O29 | 1.623763 |
| Si12 | O27 | 1.601616 |
| Si13 | O63 | 1.620958 |
| Si13 | O57 | 1.619290 |
| Si13 | O55 | 1.615825 |
| Si13 | O68 | 1.612404 |
| Si14 | O61 | 1.623167 |
| Si14 | O66 | 1.621291 |
| Si14 | O54 | 1.616069 |
| Si14 | O74 | 1.606457 |
| Si15 | O30 | 1.630957 |
| Si15 | O59 | 1.618918 |
| Si15 | O57 | 1.616737 |
| Si15 | O60 | 1.613597 |
| Si16 | O70 | 1.619789 |
| Si16 | O63 | 1.619516 |
| Si16 | O64 | 1.616751 |
| Si16 | O72 | 1.611898 |
| Si17 | O61 | 1.623872 |
| Si17 | O75 | 1.623016 |
| Si17 | O71 | 1.618125 |
| Si17 | O94 | 1.603847 |
| Si18 | O62 | 1.629172 |
| Si18 | O58 | 1.617574 |
| Si18 | O70 | 1.616064 |
| Si18 | O69 | 1.615328 |
| Si19 | O78 | 1.629947 |
| Si19 | O55 | 1.625306 |
| Si19 | O89 | 1.615907 |
| Si19 | O92 | 1.612282 |
| Si20 | O83 | 1.634316 |
| Si20 | O76 | 1.626485 |
| Si20 | O59 | 1.619433 |
| Si20 | O81 | 1.609619 |
| Si21 | O86 | 1.636092 |
| Si21 | O85 | 1.632365 |
| Si21 | O65 | 1.612335 |
| Si21 | O84 | 1.606820 |
| Si22 | O80 | 1.652852 |
| Si22 | O88 | 1.620277 |
| Si22 | O36 | 1.613504 |
| Si22 | O87 | 1.608313 |
| Si23 | O82 | 1.639384 |
| Si23 | O89 | 1.630990 |
| Si23 | O28 | 1.624350 |
| Si23 | O77 | 1.601647 |
| Si24 | O60 | 1.632152 |
| Si24 | O90 | 1.621473 |
| Si24 | O92 | 1.618007 |
| Si24 | O85 | 1.611789 |
| Si25 | O93 | 1.634995 |
| Si25 | O79 | 1.631512 |
| Si25 | O76 | 1.623623 |
| Si25 | O56 | 1.597864 |
| Si26 | O91 | 1.640963 |
| Si26 | O88 | 1.627746 |
| Si26 | O66 | 1.620121 |
| Si26 | O93 | 1.595326 |
| O27 | H103 | 0.979696 |
| O30 | Ag100 | 2.241764 |
| O30 | Al97 | 1.776313 |
| O31 | H104 | 0.965201 |
| O32 | H105 | 0.971456 |
| O33 | H106 | 0.970446 |
| O37 | H107 | 0.980822 |
| O38 | H108 | 0.979063 |
| O40 | H109 | 0.966213 |
| O42 | H110 | 0.961910 |
| O45 | H111 | 0.979047 |
| O46 | H112 | 0.967807 |
| O47 | H113 | 0.957567 |
| O49 | H114 | 0.971518 |
| O50 | H115 | 0.975738 |
| O52 | H116 | 0.960246 |
| O53 | H117 | 0.973466 |
| O56 | Al97 | 1.681800 |
| O62 | Ag99 | 2.239014 |
| O62 | Al98 | 1.772720 |
| O65 | Al97 | 1.712831 |
| O67 | Al98 | 1.680121 |
| O73 | Al98 | 1.724297 |
| O74 | Al97 | 1.752284 |
| O77 | H118 | 0.979835 |
| O78 | H119 | 0.971894 |
| O79 | H120 | 0.970182 |
| O80 | H121 | 0.957173 |
| O81 | H122 | 0.971751 |
| O82 | H123 | 0.960360 |
| O83 | H124 | 0.962571 |
| O84 | H125 | 0.965129 |
| O86 | H126 | 0.966933 |
| O87 | H127 | 0.975067 |
| O90 | H128 | 0.974323 |
| O91 | H129 | 0.964853 |
| O94 | Al98 | 1.747227 |
| O95 | H130 | 0.981564 |
| Al97 | Ag100 | 2.656384 |
| Al98 | Ag99 | 2.641837 |
| Ag99 | O102 | 2.218507 |
| Ag99 | O101 | 2.133340 |
| Ag100 | O102 | 2.185348 |
| Ag100 | O101 | 2.169657 |
| O101 | O102 | 1.358596 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13727.49266926 | Eh |
| Nuclear Repulsion | 42836.55610977 | Eh |
| Electronic Energy | -56564.04877902 | Eh |
| One Electron Energy | -104397.14554240 | Eh |
| Two Electron Energy | 47833.09676337 | Eh |
| Potential Energy | -27209.85784921 | Eh |
| Kinetic Energy | 13482.36517995 | Eh |
| Virial Ratio | 2.01818134 | |
| Dispersion correction | -0.262427101 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 146.63860 | -150.21826 | -3.57966 |
| y | 74.03203 | -75.83640 | -1.80437 |
| z | 121.52089 | -119.69595 | 1.82493 |
| μ [Debye] | 11.19549 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -13727.49266926 | Eh |
| Nuclear Repulsion | 42836.55610977 | Eh |
| <S^2> | 2.005 | (expected value: 2) |
| Dispersion correction | -0.262427101 | Eh |
Report data
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