GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agsn_o1_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303836 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2O71Si26AgSn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.629783 |
| Si1 | O46 | 1.627710 |
| Si1 | O73 | 1.624205 |
| Si1 | O40 | 1.603815 |
| Si2 | O42 | 1.633866 |
| Si2 | O39 | 1.624181 |
| Si2 | O58 | 1.620318 |
| Si2 | O49 | 1.608278 |
| Si3 | O36 | 1.629145 |
| Si3 | O35 | 1.622903 |
| Si3 | O54 | 1.615774 |
| Si3 | O37 | 1.614982 |
| Si4 | O31 | 1.641014 |
| Si4 | O43 | 1.626492 |
| Si4 | O75 | 1.612995 |
| Si4 | O41 | 1.598783 |
| Si5 | O72 | 1.630627 |
| Si5 | O45 | 1.619748 |
| Si5 | O51 | 1.619593 |
| Si5 | O29 | 1.619094 |
| Si6 | O34 | 1.630719 |
| Si6 | O35 | 1.620051 |
| Si6 | O71 | 1.616557 |
| Si6 | O95 | 1.615718 |
| Si7 | O32 | 1.627481 |
| Si7 | O64 | 1.625879 |
| Si7 | O44 | 1.615517 |
| Si7 | O96 | 1.612953 |
| Si8 | O33 | 1.630419 |
| Si8 | O41 | 1.627859 |
| Si8 | O39 | 1.624356 |
| Si8 | O67 | 1.599729 |
| Si9 | O69 | 1.627214 |
| Si9 | O48 | 1.620199 |
| Si9 | O53 | 1.618368 |
| Si9 | O44 | 1.614784 |
| Si10 | O47 | 1.652462 |
| Si10 | O43 | 1.621629 |
| Si10 | O34 | 1.611345 |
| Si10 | O50 | 1.608151 |
| Si11 | O68 | 1.626294 |
| Si11 | O51 | 1.621397 |
| Si11 | O38 | 1.618036 |
| Si11 | O28 | 1.616241 |
| Si12 | O52 | 1.638368 |
| Si12 | O96 | 1.633452 |
| Si12 | O29 | 1.623887 |
| Si12 | O27 | 1.601288 |
| Si13 | O63 | 1.630154 |
| Si13 | O55 | 1.615934 |
| Si13 | O57 | 1.615388 |
| Si13 | O68 | 1.608859 |
| Si14 | O66 | 1.622724 |
| Si14 | O61 | 1.620177 |
| Si14 | O54 | 1.616959 |
| Si14 | O74 | 1.600706 |
| Si15 | O30 | 1.620953 |
| Si15 | O57 | 1.619608 |
| Si15 | O59 | 1.615713 |
| Si15 | O60 | 1.614220 |
| Si16 | O63 | 1.623969 |
| Si16 | O70 | 1.622125 |
| Si16 | O64 | 1.619237 |
| Si16 | O72 | 1.610969 |
| Si17 | O75 | 1.624739 |
| Si17 | O71 | 1.617301 |
| Si17 | O61 | 1.612664 |
| Si17 | O94 | 1.605017 |
| Si18 | O62 | 1.624346 |
| Si18 | O69 | 1.619705 |
| Si18 | O70 | 1.617223 |
| Si18 | O58 | 1.615345 |
| Si19 | O78 | 1.628758 |
| Si19 | O55 | 1.628197 |
| Si19 | O89 | 1.615484 |
| Si19 | O92 | 1.609981 |
| Si20 | O83 | 1.633909 |
| Si20 | O76 | 1.623004 |
| Si20 | O59 | 1.619360 |
| Si20 | O81 | 1.609316 |
| Si21 | O85 | 1.636158 |
| Si21 | O86 | 1.630827 |
| Si21 | O84 | 1.604554 |
| Si21 | O65 | 1.602413 |
| Si22 | O80 | 1.653861 |
| Si22 | O88 | 1.619679 |
| Si22 | O36 | 1.612947 |
| Si22 | O87 | 1.608675 |
| Si23 | O82 | 1.639045 |
| Si23 | O89 | 1.630210 |
| Si23 | O28 | 1.624880 |
| Si23 | O77 | 1.600926 |
| Si24 | O60 | 1.630643 |
| Si24 | O90 | 1.621830 |
| Si24 | O92 | 1.620794 |
| Si24 | O85 | 1.610465 |
| Si25 | O93 | 1.637276 |
| Si25 | O79 | 1.631979 |
| Si25 | O76 | 1.627514 |
| Si25 | O56 | 1.592703 |
| Si26 | O91 | 1.642215 |
| Si26 | O88 | 1.629392 |
| Si26 | O66 | 1.617598 |
| Si26 | O93 | 1.596005 |
| O27 | H102 | 0.980771 |
| O30 | Al97 | 1.764726 |
| O31 | H103 | 0.964857 |
| O32 | H104 | 0.970838 |
| O33 | H105 | 0.968019 |
| O37 | H106 | 0.981339 |
| O38 | H107 | 0.978758 |
| O40 | H108 | 0.967574 |
| O42 | H109 | 0.961837 |
| O45 | H110 | 0.981237 |
| O46 | H111 | 0.961762 |
| O47 | H112 | 0.957361 |
| O49 | H113 | 0.970148 |
| O50 | H114 | 0.973384 |
| O52 | H115 | 0.961210 |
| O53 | H116 | 0.972829 |
| O56 | Al97 | 1.704307 |
| O62 | Ag99 | 2.270021 |
| O62 | Al98 | 1.758557 |
| O65 | Al97 | 1.705591 |
| O67 | Al98 | 1.677468 |
| O73 | Al98 | 1.742999 |
| O74 | Al97 | 1.738294 |
| O77 | H117 | 0.980097 |
| O78 | H118 | 0.971525 |
| O79 | H119 | 0.972014 |
| O80 | H120 | 0.956927 |
| O81 | H121 | 0.968930 |
| O82 | H122 | 0.959804 |
| O83 | H123 | 0.961325 |
| O84 | H124 | 0.965431 |
| O86 | H125 | 0.954211 |
| O87 | H126 | 0.975546 |
| O90 | H127 | 0.973539 |
| O91 | H128 | 0.964387 |
| O94 | Al98 | 1.728873 |
| O95 | H129 | 0.981283 |
| Al98 | Ag99 | 2.641259 |
| Ag99 | O101 | 1.872150 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13719.71945919 | Eh |
| Nuclear Repulsion | 42308.48966603 | Eh |
| Electronic Energy | -56028.20912523 | Eh |
| One Electron Energy | -103356.04808164 | Eh |
| Two Electron Energy | 47327.83895641 | Eh |
| Potential Energy | -27153.55112137 | Eh |
| Kinetic Energy | 13433.83166218 | Eh |
| Virial Ratio | 2.02128118 | |
| Dispersion correction | -0.261353978 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 193.09084 | -197.12326 | -4.03242 |
| y | 49.16349 | -50.47456 | -1.31106 |
| z | 104.72503 | -102.20906 | 2.51597 |
| μ [Debye] | 12.53224 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -13719.71945919 | Eh |
| Nuclear Repulsion | 42308.48966603 | Eh |
| <S^2> | 3.759 | (expected value: 3.75) |
| Dispersion correction | -0.261353978 | Eh |
Report data
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