GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agsn_ba_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303839 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2O70Si26AgSn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.645241 |
| Si1 | O46 | 1.635557 |
| Si1 | O40 | 1.611811 |
| Si1 | O73 | 1.590229 |
| Si2 | O42 | 1.638200 |
| Si2 | O39 | 1.622120 |
| Si2 | O58 | 1.621231 |
| Si2 | O49 | 1.613191 |
| Si3 | O36 | 1.632017 |
| Si3 | O35 | 1.621333 |
| Si3 | O37 | 1.619959 |
| Si3 | O54 | 1.616195 |
| Si4 | O31 | 1.644993 |
| Si4 | O43 | 1.632538 |
| Si4 | O75 | 1.615264 |
| Si4 | O41 | 1.591465 |
| Si5 | O51 | 1.630277 |
| Si5 | O72 | 1.628929 |
| Si5 | O45 | 1.618616 |
| Si5 | O29 | 1.613138 |
| Si6 | O34 | 1.626548 |
| Si6 | O35 | 1.623513 |
| Si6 | O95 | 1.615707 |
| Si6 | O71 | 1.609677 |
| Si7 | O64 | 1.638250 |
| Si7 | O32 | 1.634610 |
| Si7 | O96 | 1.619188 |
| Si7 | O44 | 1.599559 |
| Si8 | O41 | 1.644115 |
| Si8 | O33 | 1.635351 |
| Si8 | O39 | 1.631984 |
| Si8 | O67 | 1.586121 |
| Si9 | O44 | 1.636905 |
| Si9 | O69 | 1.627455 |
| Si9 | O53 | 1.626603 |
| Si9 | O48 | 1.599998 |
| Si10 | O47 | 1.654477 |
| Si10 | O43 | 1.617368 |
| Si10 | O34 | 1.612157 |
| Si10 | O50 | 1.608469 |
| Si11 | O68 | 1.634692 |
| Si11 | O28 | 1.617310 |
| Si11 | O38 | 1.615476 |
| Si11 | O51 | 1.610034 |
| Si12 | O52 | 1.642557 |
| Si12 | O29 | 1.629560 |
| Si12 | O96 | 1.626632 |
| Si12 | O27 | 1.600799 |
| Si13 | O55 | 1.645183 |
| Si13 | O63 | 1.628647 |
| Si13 | O57 | 1.613955 |
| Si13 | O68 | 1.590337 |
| Si14 | O66 | 1.628349 |
| Si14 | O54 | 1.622475 |
| Si14 | O61 | 1.619281 |
| Si14 | O74 | 1.595622 |
| Si15 | O30 | 1.642511 |
| Si15 | O57 | 1.631504 |
| Si15 | O60 | 1.615529 |
| Si15 | O59 | 1.600271 |
| Si16 | O63 | 1.662707 |
| Si16 | O64 | 1.617146 |
| Si16 | O72 | 1.614459 |
| Si16 | O70 | 1.600035 |
| Si17 | O61 | 1.631069 |
| Si17 | O75 | 1.621176 |
| Si17 | O71 | 1.614885 |
| Si17 | O94 | 1.586885 |
| Si18 | O70 | 1.647542 |
| Si18 | O58 | 1.622053 |
| Si18 | O69 | 1.614445 |
| Si18 | O62 | 1.606732 |
| Si19 | O55 | 1.651168 |
| Si19 | O78 | 1.634704 |
| Si19 | O92 | 1.607871 |
| Si19 | O89 | 1.600425 |
| Si20 | O83 | 1.635852 |
| Si20 | O59 | 1.625699 |
| Si20 | O76 | 1.616593 |
| Si20 | O81 | 1.607066 |
| Si21 | O85 | 1.656339 |
| Si21 | O86 | 1.630033 |
| Si21 | O84 | 1.611101 |
| Si21 | O65 | 1.596876 |
| Si22 | O80 | 1.653938 |
| Si22 | O88 | 1.620767 |
| Si22 | O36 | 1.611259 |
| Si22 | O87 | 1.610278 |
| Si23 | O89 | 1.637691 |
| Si23 | O82 | 1.633107 |
| Si23 | O28 | 1.620414 |
| Si23 | O77 | 1.598678 |
| Si24 | O60 | 1.634381 |
| Si24 | O92 | 1.632783 |
| Si24 | O90 | 1.615354 |
| Si24 | O85 | 1.608319 |
| Si25 | O76 | 1.634857 |
| Si25 | O79 | 1.632668 |
| Si25 | O93 | 1.632191 |
| Si25 | O56 | 1.594807 |
| Si26 | O91 | 1.645100 |
| Si26 | O88 | 1.629454 |
| Si26 | O66 | 1.610992 |
| Si26 | O93 | 1.601117 |
| O27 | H101 | 0.983830 |
| O30 | Sn100 | 2.364652 |
| O30 | Al97 | 1.845030 |
| O31 | H102 | 0.964591 |
| O32 | H103 | 0.971639 |
| O33 | H104 | 0.971677 |
| O37 | H105 | 0.984189 |
| O38 | H106 | 0.978999 |
| O40 | H107 | 0.965679 |
| O42 | H108 | 0.965450 |
| O45 | H109 | 0.983063 |
| O46 | H110 | 0.958748 |
| O47 | H111 | 0.955555 |
| O49 | H112 | 0.970225 |
| O50 | H113 | 0.970631 |
| O52 | H114 | 0.962096 |
| O53 | H115 | 0.980235 |
| O56 | Al97 | 1.703174 |
| O62 | Al98 | 1.769584 |
| O65 | Al97 | 1.712425 |
| O67 | Al98 | 1.717721 |
| O73 | Al98 | 1.696225 |
| O74 | Al97 | 1.710273 |
| O77 | H116 | 0.980589 |
| O78 | H117 | 0.975177 |
| O79 | H118 | 0.974515 |
| O80 | H119 | 0.958289 |
| O81 | H120 | 0.969217 |
| O82 | H121 | 0.958290 |
| O83 | H122 | 0.964026 |
| O84 | H123 | 0.970347 |
| O86 | H124 | 0.963620 |
| O87 | H125 | 0.974941 |
| O90 | H126 | 0.969432 |
| O91 | H127 | 0.967836 |
| O94 | Al98 | 1.733955 |
| O95 | H128 | 0.979268 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13644.76752777 | Eh |
| Nuclear Repulsion | 41735.90611863 | Eh |
| Electronic Energy | -55380.67364639 | Eh |
| One Electron Energy | -102110.79777191 | Eh |
| Two Electron Energy | 46730.12412551 | Eh |
| Potential Energy | -27003.90491889 | Eh |
| Kinetic Energy | 13359.13739112 | Eh |
| Virial Ratio | 2.02138088 | |
| Dispersion correction | -0.261928632 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 111.08846 | -114.35741 | -3.26895 |
| y | 118.96543 | -123.64811 | -4.68268 |
| z | 39.46754 | -35.01643 | 4.45111 |
| μ [Debye] | 18.40408 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -13644.76752777 | Eh |
| Nuclear Repulsion | 41735.90611863 | Eh |
| <S^2> | 0.753 | (expected value: 0.75) |
| Dispersion correction | -0.261928632 | Eh |
Report data
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