GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdsn_ba_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303811 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CdO70Si26Sn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.653463 |
| Si1 | O46 | 1.627613 |
| Si1 | O40 | 1.611577 |
| Si1 | O73 | 1.603976 |
| Si2 | O42 | 1.634379 |
| Si2 | O58 | 1.625605 |
| Si2 | O39 | 1.616090 |
| Si2 | O49 | 1.606880 |
| Si3 | O36 | 1.627290 |
| Si3 | O35 | 1.623245 |
| Si3 | O37 | 1.617295 |
| Si3 | O54 | 1.616887 |
| Si4 | O31 | 1.644327 |
| Si4 | O43 | 1.629405 |
| Si4 | O75 | 1.611994 |
| Si4 | O41 | 1.598775 |
| Si5 | O72 | 1.634695 |
| Si5 | O29 | 1.620514 |
| Si5 | O45 | 1.618813 |
| Si5 | O51 | 1.613830 |
| Si6 | O34 | 1.629927 |
| Si6 | O35 | 1.620908 |
| Si6 | O95 | 1.618847 |
| Si6 | O71 | 1.616548 |
| Si7 | O64 | 1.640217 |
| Si7 | O32 | 1.634883 |
| Si7 | O44 | 1.614884 |
| Si7 | O96 | 1.603420 |
| Si8 | O41 | 1.633925 |
| Si8 | O39 | 1.633199 |
| Si8 | O33 | 1.632617 |
| Si8 | O67 | 1.593672 |
| Si9 | O69 | 1.629079 |
| Si9 | O44 | 1.625592 |
| Si9 | O53 | 1.617161 |
| Si9 | O48 | 1.616415 |
| Si10 | O47 | 1.653610 |
| Si10 | O43 | 1.620206 |
| Si10 | O34 | 1.612138 |
| Si10 | O50 | 1.609740 |
| Si11 | O51 | 1.627852 |
| Si11 | O68 | 1.627413 |
| Si11 | O38 | 1.618694 |
| Si11 | O28 | 1.613764 |
| Si12 | O96 | 1.640054 |
| Si12 | O52 | 1.634732 |
| Si12 | O29 | 1.620998 |
| Si12 | O27 | 1.600401 |
| Si13 | O63 | 1.651220 |
| Si13 | O55 | 1.612405 |
| Si13 | O68 | 1.611876 |
| Si13 | O57 | 1.605449 |
| Si14 | O61 | 1.637533 |
| Si14 | O66 | 1.618605 |
| Si14 | O54 | 1.613962 |
| Si14 | O74 | 1.590317 |
| Si15 | O57 | 1.631837 |
| Si15 | O30 | 1.629633 |
| Si15 | O59 | 1.615869 |
| Si15 | O60 | 1.606890 |
| Si16 | O64 | 1.634146 |
| Si16 | O63 | 1.629954 |
| Si16 | O70 | 1.617208 |
| Si16 | O72 | 1.601884 |
| Si17 | O61 | 1.628717 |
| Si17 | O75 | 1.623300 |
| Si17 | O71 | 1.616895 |
| Si17 | O94 | 1.589604 |
| Si18 | O69 | 1.625678 |
| Si18 | O70 | 1.624552 |
| Si18 | O62 | 1.622949 |
| Si18 | O58 | 1.604274 |
| Si19 | O55 | 1.636456 |
| Si19 | O78 | 1.632385 |
| Si19 | O89 | 1.617952 |
| Si19 | O92 | 1.602858 |
| Si20 | O83 | 1.636739 |
| Si20 | O76 | 1.622044 |
| Si20 | O59 | 1.621528 |
| Si20 | O81 | 1.611040 |
| Si21 | O85 | 1.644589 |
| Si21 | O86 | 1.636321 |
| Si21 | O84 | 1.608229 |
| Si21 | O65 | 1.592915 |
| Si22 | O80 | 1.655139 |
| Si22 | O88 | 1.617788 |
| Si22 | O36 | 1.613480 |
| Si22 | O87 | 1.609045 |
| Si23 | O82 | 1.641650 |
| Si23 | O28 | 1.628080 |
| Si23 | O89 | 1.627132 |
| Si23 | O77 | 1.600802 |
| Si24 | O60 | 1.632672 |
| Si24 | O92 | 1.630880 |
| Si24 | O90 | 1.625225 |
| Si24 | O85 | 1.600044 |
| Si25 | O93 | 1.643232 |
| Si25 | O79 | 1.634443 |
| Si25 | O76 | 1.631208 |
| Si25 | O56 | 1.587739 |
| Si26 | O91 | 1.644372 |
| Si26 | O88 | 1.632066 |
| Si26 | O66 | 1.617964 |
| Si26 | O93 | 1.591819 |
| O27 | H101 | 0.984812 |
| O30 | Al97 | 1.804177 |
| O31 | H102 | 0.968258 |
| O32 | H103 | 0.976109 |
| O33 | H104 | 0.973206 |
| O37 | H105 | 0.984445 |
| O38 | H106 | 0.982115 |
| O40 | H107 | 0.971081 |
| O42 | H108 | 0.962323 |
| O45 | H109 | 0.984219 |
| O46 | H110 | 0.963914 |
| O47 | H111 | 0.958270 |
| O49 | H112 | 0.967189 |
| O50 | H113 | 0.975732 |
| O52 | H114 | 0.959911 |
| O53 | H115 | 0.973403 |
| O56 | Al97 | 1.711484 |
| O62 | Cd99 | 2.418916 |
| O62 | Al98 | 1.778971 |
| O65 | Al97 | 1.686606 |
| O67 | Al98 | 1.708727 |
| O73 | Al98 | 1.721869 |
| O74 | Al97 | 1.740451 |
| O77 | H116 | 0.982669 |
| O78 | H117 | 0.972912 |
| O79 | H118 | 0.973199 |
| O80 | H119 | 0.957835 |
| O81 | H120 | 0.969718 |
| O82 | H121 | 0.961750 |
| O83 | H122 | 0.964544 |
| O84 | H123 | 0.963795 |
| O86 | H124 | 0.959635 |
| O87 | H125 | 0.974439 |
| O90 | H126 | 0.979343 |
| O91 | H127 | 0.965134 |
| O94 | Al98 | 1.709562 |
| O95 | H128 | 0.984830 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13665.49819510 | Eh |
| Nuclear Repulsion | 41860.04352442 | Eh |
| Electronic Energy | -55525.54171952 | Eh |
| One Electron Energy | -102394.93675444 | Eh |
| Two Electron Energy | 46869.39503492 | Eh |
| Potential Energy | -27032.78300365 | Eh |
| Kinetic Energy | 13367.28480855 | Eh |
| Virial Ratio | 2.02230920 | |
| Dispersion correction | -0.263523486 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 175.18224 | -180.14336 | -4.96112 |
| y | -16.18562 | 15.35286 | -0.83276 |
| z | 27.13541 | -23.68573 | 3.44968 |
| μ [Debye] | 15.50422 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -13665.4981951 | Eh |
| Nuclear Repulsion | 41860.04352442 | Eh |
| <S^2> | 2.003 | (expected value: 2) |
| Dispersion correction | -0.263523486 | Eh |
Report data
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