GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agsn_o2_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303835 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2O72Si26AgSn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.640299 |
| Si1 | O46 | 1.631752 |
| Si1 | O40 | 1.606343 |
| Si1 | O73 | 1.600805 |
| Si2 | O58 | 1.634351 |
| Si2 | O42 | 1.631623 |
| Si2 | O39 | 1.615879 |
| Si2 | O49 | 1.606971 |
| Si3 | O36 | 1.626080 |
| Si3 | O54 | 1.622459 |
| Si3 | O35 | 1.619509 |
| Si3 | O37 | 1.614836 |
| Si4 | O31 | 1.641797 |
| Si4 | O43 | 1.630374 |
| Si4 | O75 | 1.617830 |
| Si4 | O41 | 1.596128 |
| Si5 | O72 | 1.636825 |
| Si5 | O51 | 1.618516 |
| Si5 | O45 | 1.617888 |
| Si5 | O29 | 1.617440 |
| Si6 | O34 | 1.628049 |
| Si6 | O35 | 1.624950 |
| Si6 | O71 | 1.619612 |
| Si6 | O95 | 1.617043 |
| Si7 | O64 | 1.631183 |
| Si7 | O32 | 1.627535 |
| Si7 | O96 | 1.612882 |
| Si7 | O44 | 1.610996 |
| Si8 | O41 | 1.634558 |
| Si8 | O33 | 1.632672 |
| Si8 | O39 | 1.631653 |
| Si8 | O67 | 1.594389 |
| Si9 | O69 | 1.644504 |
| Si9 | O53 | 1.618975 |
| Si9 | O44 | 1.617568 |
| Si9 | O48 | 1.602848 |
| Si10 | O47 | 1.653964 |
| Si10 | O43 | 1.620749 |
| Si10 | O34 | 1.614428 |
| Si10 | O50 | 1.608283 |
| Si11 | O68 | 1.634667 |
| Si11 | O51 | 1.622654 |
| Si11 | O38 | 1.620066 |
| Si11 | O28 | 1.618397 |
| Si12 | O52 | 1.638143 |
| Si12 | O96 | 1.632794 |
| Si12 | O29 | 1.626878 |
| Si12 | O27 | 1.600415 |
| Si13 | O57 | 1.629775 |
| Si13 | O63 | 1.626891 |
| Si13 | O68 | 1.614780 |
| Si13 | O55 | 1.611129 |
| Si14 | O61 | 1.630075 |
| Si14 | O66 | 1.620026 |
| Si14 | O54 | 1.606312 |
| Si14 | O74 | 1.605391 |
| Si15 | O30 | 1.631768 |
| Si15 | O57 | 1.629726 |
| Si15 | O59 | 1.616015 |
| Si15 | O60 | 1.599668 |
| Si16 | O70 | 1.631009 |
| Si16 | O63 | 1.622623 |
| Si16 | O64 | 1.615996 |
| Si16 | O72 | 1.607216 |
| Si17 | O61 | 1.632835 |
| Si17 | O75 | 1.621768 |
| Si17 | O71 | 1.618264 |
| Si17 | O94 | 1.599661 |
| Si18 | O62 | 1.652854 |
| Si18 | O70 | 1.626980 |
| Si18 | O69 | 1.603313 |
| Si18 | O58 | 1.602859 |
| Si19 | O55 | 1.630827 |
| Si19 | O78 | 1.627476 |
| Si19 | O89 | 1.615566 |
| Si19 | O92 | 1.610169 |
| Si20 | O83 | 1.632327 |
| Si20 | O59 | 1.625930 |
| Si20 | O76 | 1.620417 |
| Si20 | O81 | 1.611038 |
| Si21 | O85 | 1.635716 |
| Si21 | O86 | 1.632859 |
| Si21 | O84 | 1.605339 |
| Si21 | O65 | 1.599334 |
| Si22 | O80 | 1.652134 |
| Si22 | O88 | 1.620464 |
| Si22 | O36 | 1.613690 |
| Si22 | O87 | 1.607238 |
| Si23 | O82 | 1.640033 |
| Si23 | O89 | 1.630934 |
| Si23 | O28 | 1.628743 |
| Si23 | O77 | 1.601806 |
| Si24 | O60 | 1.641777 |
| Si24 | O90 | 1.620860 |
| Si24 | O92 | 1.619037 |
| Si24 | O85 | 1.601112 |
| Si25 | O93 | 1.640321 |
| Si25 | O79 | 1.632528 |
| Si25 | O76 | 1.631475 |
| Si25 | O56 | 1.588558 |
| Si26 | O91 | 1.641972 |
| Si26 | O88 | 1.627601 |
| Si26 | O66 | 1.620511 |
| Si26 | O93 | 1.592314 |
| O27 | H103 | 0.981450 |
| O30 | Al97 | 1.782432 |
| O31 | H104 | 0.964229 |
| O32 | H105 | 0.970097 |
| O33 | H106 | 0.971064 |
| O37 | H107 | 0.984099 |
| O38 | H108 | 0.983700 |
| O40 | H109 | 0.965783 |
| O42 | H110 | 0.958286 |
| O45 | H111 | 0.981157 |
| O46 | H112 | 0.960387 |
| O47 | H113 | 0.958387 |
| O49 | H114 | 0.969156 |
| O50 | H115 | 0.976467 |
| O52 | H116 | 0.961399 |
| O53 | H117 | 0.972007 |
| O56 | Al97 | 1.706716 |
| O62 | Ag99 | 1.983347 |
| O62 | Al98 | 1.802246 |
| O65 | Al97 | 1.681400 |
| O67 | Al98 | 1.698143 |
| O73 | Al98 | 1.690102 |
| O74 | Al97 | 1.752928 |
| O77 | H118 | 0.984702 |
| O78 | H119 | 0.970736 |
| O79 | H120 | 0.970615 |
| O80 | H121 | 0.957566 |
| O81 | H122 | 0.972393 |
| O82 | H123 | 0.962794 |
| O83 | H124 | 0.961648 |
| O84 | H125 | 0.963558 |
| O86 | H126 | 0.955444 |
| O87 | H127 | 0.973613 |
| O90 | H128 | 0.973244 |
| O91 | H129 | 0.963871 |
| O94 | Al98 | 1.737627 |
| O95 | H130 | 0.986835 |
| Al98 | Ag99 | 2.827494 |
| Ag99 | Sn100 | 2.907761 |
| Ag99 | O101 | 1.830631 |
| Ag99 | O102 | 1.825934 |
| Sn100 | O102 | 2.188795 |
| Sn100 | O101 | 2.048111 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13794.82272675 | Eh |
| Nuclear Repulsion | 43282.85850337 | Eh |
| Electronic Energy | -57077.68123013 | Eh |
| One Electron Energy | -105401.50292170 | Eh |
| Two Electron Energy | 48323.82169157 | Eh |
| Potential Energy | -27303.32000369 | Eh |
| Kinetic Energy | 13508.49727694 | Eh |
| Virial Ratio | 2.02119595 | |
| Dispersion correction | -0.266518272 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.17635 | -2.31688 | -2.49323 |
| y | -21.77758 | 20.03954 | -1.73805 |
| z | 33.11002 | -30.06939 | 3.04063 |
| μ [Debye] | 10.92750 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -13794.82272675 | Eh |
| Nuclear Repulsion | 43282.85850337 | Eh |
| <S^2> | 0.754 | (expected value: 0.75) |
| Dispersion correction | -0.266518272 | Eh |
Report data
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