GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agin_o2_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303842 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2InO72Si26Ag |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639440 |
| Si1 | O46 | 1.634616 |
| Si1 | O40 | 1.606385 |
| Si1 | O73 | 1.600564 |
| Si2 | O42 | 1.632730 |
| Si2 | O58 | 1.629163 |
| Si2 | O39 | 1.618215 |
| Si2 | O49 | 1.608589 |
| Si3 | O36 | 1.627075 |
| Si3 | O54 | 1.626506 |
| Si3 | O35 | 1.616354 |
| Si3 | O37 | 1.614207 |
| Si4 | O31 | 1.642634 |
| Si4 | O43 | 1.631578 |
| Si4 | O75 | 1.619189 |
| Si4 | O41 | 1.595024 |
| Si5 | O72 | 1.632599 |
| Si5 | O51 | 1.620520 |
| Si5 | O45 | 1.618347 |
| Si5 | O29 | 1.617140 |
| Si6 | O35 | 1.627540 |
| Si6 | O34 | 1.626804 |
| Si6 | O95 | 1.614901 |
| Si6 | O71 | 1.614647 |
| Si7 | O64 | 1.628913 |
| Si7 | O32 | 1.628652 |
| Si7 | O96 | 1.613691 |
| Si7 | O44 | 1.608750 |
| Si8 | O41 | 1.637995 |
| Si8 | O33 | 1.633844 |
| Si8 | O39 | 1.630881 |
| Si8 | O67 | 1.592460 |
| Si9 | O69 | 1.638276 |
| Si9 | O53 | 1.620187 |
| Si9 | O44 | 1.619291 |
| Si9 | O48 | 1.604147 |
| Si10 | O47 | 1.654157 |
| Si10 | O43 | 1.619234 |
| Si10 | O34 | 1.614952 |
| Si10 | O50 | 1.608273 |
| Si11 | O68 | 1.632252 |
| Si11 | O51 | 1.620589 |
| Si11 | O38 | 1.619513 |
| Si11 | O28 | 1.617961 |
| Si12 | O52 | 1.638860 |
| Si12 | O96 | 1.630873 |
| Si12 | O29 | 1.625914 |
| Si12 | O27 | 1.600483 |
| Si13 | O57 | 1.626905 |
| Si13 | O63 | 1.621132 |
| Si13 | O55 | 1.613308 |
| Si13 | O68 | 1.612109 |
| Si14 | O74 | 1.627214 |
| Si14 | O66 | 1.618600 |
| Si14 | O61 | 1.615606 |
| Si14 | O54 | 1.610000 |
| Si15 | O30 | 1.657703 |
| Si15 | O57 | 1.613458 |
| Si15 | O59 | 1.613080 |
| Si15 | O60 | 1.603155 |
| Si16 | O63 | 1.623549 |
| Si16 | O70 | 1.621041 |
| Si16 | O64 | 1.615862 |
| Si16 | O72 | 1.608705 |
| Si17 | O61 | 1.631589 |
| Si17 | O75 | 1.622936 |
| Si17 | O71 | 1.619984 |
| Si17 | O94 | 1.592493 |
| Si18 | O62 | 1.637374 |
| Si18 | O70 | 1.623844 |
| Si18 | O69 | 1.608352 |
| Si18 | O58 | 1.607402 |
| Si19 | O55 | 1.628311 |
| Si19 | O78 | 1.627697 |
| Si19 | O89 | 1.614724 |
| Si19 | O92 | 1.612156 |
| Si20 | O83 | 1.632267 |
| Si20 | O59 | 1.626142 |
| Si20 | O76 | 1.621634 |
| Si20 | O81 | 1.607238 |
| Si21 | O85 | 1.635695 |
| Si21 | O86 | 1.633990 |
| Si21 | O84 | 1.603487 |
| Si21 | O65 | 1.603199 |
| Si22 | O80 | 1.651190 |
| Si22 | O88 | 1.622262 |
| Si22 | O36 | 1.613172 |
| Si22 | O87 | 1.606814 |
| Si23 | O82 | 1.638985 |
| Si23 | O89 | 1.631712 |
| Si23 | O28 | 1.626562 |
| Si23 | O77 | 1.601386 |
| Si24 | O60 | 1.643492 |
| Si24 | O90 | 1.620125 |
| Si24 | O92 | 1.617397 |
| Si24 | O85 | 1.602493 |
| Si25 | O93 | 1.635207 |
| Si25 | O79 | 1.629973 |
| Si25 | O76 | 1.626842 |
| Si25 | O56 | 1.594447 |
| Si26 | O91 | 1.638335 |
| Si26 | O88 | 1.625662 |
| Si26 | O66 | 1.622428 |
| Si26 | O93 | 1.594195 |
| O27 | H103 | 0.980051 |
| O30 | In100 | 2.056480 |
| O30 | Al97 | 1.803141 |
| O31 | H104 | 0.965311 |
| O32 | H105 | 0.970794 |
| O33 | H106 | 0.971451 |
| O37 | H107 | 0.983021 |
| O38 | H108 | 0.982200 |
| O40 | H109 | 0.965768 |
| O42 | H110 | 0.958961 |
| O45 | H111 | 0.981071 |
| O46 | H112 | 0.963402 |
| O47 | H113 | 0.957508 |
| O49 | H114 | 0.968411 |
| O50 | H115 | 0.976116 |
| O52 | H116 | 0.961197 |
| O53 | H117 | 0.972226 |
| O56 | Al97 | 1.687859 |
| O62 | Ag99 | 2.034961 |
| O62 | Al98 | 1.783463 |
| O65 | Al97 | 1.673615 |
| O67 | Al98 | 1.698799 |
| O73 | Al98 | 1.693295 |
| O74 | In100 | 2.294472 |
| O74 | Al97 | 1.762830 |
| O77 | H118 | 0.982453 |
| O78 | H119 | 0.971849 |
| O79 | H120 | 0.969987 |
| O80 | H121 | 0.958041 |
| O81 | H122 | 0.969493 |
| O82 | H123 | 0.961584 |
| O83 | H124 | 0.961983 |
| O84 | H125 | 0.961973 |
| O86 | H126 | 0.959085 |
| O87 | H127 | 0.974313 |
| O90 | H128 | 0.973938 |
| O91 | H129 | 0.963600 |
| O94 | Al98 | 1.733336 |
| O95 | H130 | 0.983182 |
| Al97 | In100 | 2.808891 |
| Al98 | Ag99 | 2.816539 |
| Ag99 | In100 | 2.850059 |
| Ag99 | O102 | 1.853316 |
| Ag99 | O101 | 1.831223 |
| In100 | O102 | 1.987459 |
| In100 | O101 | 1.962024 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13770.67988477 | Eh |
| Nuclear Repulsion | 43209.37618167 | Eh |
| Electronic Energy | -56980.05606644 | Eh |
| One Electron Energy | -105213.96790646 | Eh |
| Two Electron Energy | 48233.91184002 | Eh |
| Potential Energy | -27270.37905955 | Eh |
| Kinetic Energy | 13499.69917478 | Eh |
| Virial Ratio | 2.02007309 | |
| Dispersion correction | -0.264907246 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.81929 | -57.82156 | -2.00227 |
| y | 22.76031 | -25.60215 | -2.84184 |
| z | 58.88937 | -56.29166 | 2.59771 |
| μ [Debye] | 11.03072 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -13770.67988477 | Eh |
| Nuclear Repulsion | 43209.37618167 | Eh |
| Dispersion correction | -0.264907246 | Eh |
Report data
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