GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdin_ba_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303813 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CdInO70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.653958 |
| Si1 | O46 | 1.628901 |
| Si1 | O40 | 1.613089 |
| Si1 | O73 | 1.603208 |
| Si2 | O42 | 1.635207 |
| Si2 | O58 | 1.624461 |
| Si2 | O39 | 1.616150 |
| Si2 | O49 | 1.607909 |
| Si3 | O36 | 1.624892 |
| Si3 | O35 | 1.622382 |
| Si3 | O37 | 1.614655 |
| Si3 | O54 | 1.607021 |
| Si4 | O31 | 1.644974 |
| Si4 | O43 | 1.629636 |
| Si4 | O75 | 1.611248 |
| Si4 | O41 | 1.598405 |
| Si5 | O72 | 1.633758 |
| Si5 | O29 | 1.620634 |
| Si5 | O45 | 1.618952 |
| Si5 | O51 | 1.613699 |
| Si6 | O34 | 1.629703 |
| Si6 | O35 | 1.624235 |
| Si6 | O95 | 1.620286 |
| Si6 | O71 | 1.617858 |
| Si7 | O64 | 1.639346 |
| Si7 | O32 | 1.635907 |
| Si7 | O44 | 1.614259 |
| Si7 | O96 | 1.603107 |
| Si8 | O41 | 1.635573 |
| Si8 | O39 | 1.633530 |
| Si8 | O33 | 1.632462 |
| Si8 | O67 | 1.592792 |
| Si9 | O69 | 1.627363 |
| Si9 | O44 | 1.626885 |
| Si9 | O53 | 1.617987 |
| Si9 | O48 | 1.615959 |
| Si10 | O47 | 1.654860 |
| Si10 | O43 | 1.619316 |
| Si10 | O34 | 1.611214 |
| Si10 | O50 | 1.609512 |
| Si11 | O51 | 1.628063 |
| Si11 | O68 | 1.618066 |
| Si11 | O38 | 1.616725 |
| Si11 | O28 | 1.612154 |
| Si12 | O96 | 1.639608 |
| Si12 | O52 | 1.635104 |
| Si12 | O29 | 1.619482 |
| Si12 | O27 | 1.600202 |
| Si13 | O63 | 1.652933 |
| Si13 | O55 | 1.615683 |
| Si13 | O68 | 1.609501 |
| Si13 | O57 | 1.598743 |
| Si14 | O61 | 1.630416 |
| Si14 | O66 | 1.619587 |
| Si14 | O54 | 1.610776 |
| Si14 | O74 | 1.579798 |
| Si15 | O57 | 1.638007 |
| Si15 | O59 | 1.625210 |
| Si15 | O60 | 1.618791 |
| Si15 | O30 | 1.595631 |
| Si16 | O64 | 1.635369 |
| Si16 | O63 | 1.628873 |
| Si16 | O70 | 1.619183 |
| Si16 | O72 | 1.602212 |
| Si17 | O61 | 1.626845 |
| Si17 | O75 | 1.626496 |
| Si17 | O71 | 1.622111 |
| Si17 | O94 | 1.594981 |
| Si18 | O70 | 1.628464 |
| Si18 | O69 | 1.625183 |
| Si18 | O62 | 1.621020 |
| Si18 | O58 | 1.606250 |
| Si19 | O55 | 1.634086 |
| Si19 | O78 | 1.632976 |
| Si19 | O89 | 1.617027 |
| Si19 | O92 | 1.602135 |
| Si20 | O83 | 1.634807 |
| Si20 | O76 | 1.627103 |
| Si20 | O81 | 1.613602 |
| Si20 | O59 | 1.612799 |
| Si21 | O85 | 1.640177 |
| Si21 | O86 | 1.634307 |
| Si21 | O84 | 1.610555 |
| Si21 | O65 | 1.591520 |
| Si22 | O80 | 1.652302 |
| Si22 | O88 | 1.618577 |
| Si22 | O36 | 1.611877 |
| Si22 | O87 | 1.607471 |
| Si23 | O82 | 1.640450 |
| Si23 | O89 | 1.625577 |
| Si23 | O28 | 1.625281 |
| Si23 | O77 | 1.600424 |
| Si24 | O92 | 1.630340 |
| Si24 | O90 | 1.625921 |
| Si24 | O60 | 1.624433 |
| Si24 | O85 | 1.606429 |
| Si25 | O93 | 1.660847 |
| Si25 | O79 | 1.641606 |
| Si25 | O76 | 1.633586 |
| Si25 | O56 | 1.594474 |
| Si26 | O91 | 1.645048 |
| Si26 | O88 | 1.631254 |
| Si26 | O66 | 1.617427 |
| Si26 | O93 | 1.595538 |
| O27 | H101 | 0.982431 |
| O30 | Al97 | 1.804130 |
| O31 | H102 | 0.967569 |
| O32 | H103 | 0.976068 |
| O33 | H104 | 0.974014 |
| O37 | H105 | 0.979658 |
| O38 | H106 | 0.976738 |
| O40 | H107 | 0.971961 |
| O42 | H108 | 0.962964 |
| O45 | H109 | 0.982707 |
| O46 | H110 | 0.966049 |
| O47 | H111 | 0.959317 |
| O49 | H112 | 0.968024 |
| O50 | H113 | 0.973646 |
| O52 | H114 | 0.960242 |
| O53 | H115 | 0.974551 |
| O56 | Al97 | 2.014208 |
| O62 | Cd99 | 2.473090 |
| O62 | Al98 | 1.778314 |
| O65 | Al97 | 1.742200 |
| O67 | Al98 | 1.711933 |
| O73 | Al98 | 1.723491 |
| O74 | Al97 | 1.801645 |
| O77 | H116 | 0.979395 |
| O78 | H117 | 0.970797 |
| O79 | H118 | 0.990364 |
| O80 | H119 | 0.953868 |
| O81 | H120 | 0.970380 |
| O82 | H121 | 0.958979 |
| O83 | H122 | 0.961678 |
| O84 | H123 | 0.964228 |
| O86 | H124 | 0.957375 |
| O87 | H125 | 0.967681 |
| O90 | H126 | 0.978457 |
| O91 | H127 | 0.965575 |
| O94 | Al98 | 1.718551 |
| O95 | H128 | 0.985280 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13641.19548173 | Eh |
| Nuclear Repulsion | 41735.16049103 | Eh |
| Electronic Energy | -55376.35597276 | Eh |
| One Electron Energy | -102106.22931136 | Eh |
| Two Electron Energy | 46729.87333860 | Eh |
| Potential Energy | -26999.08900564 | Eh |
| Kinetic Energy | 13357.89352392 | Eh |
| Virial Ratio | 2.02120858 | |
| Dispersion correction | -0.261898348 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 182.53475 | -186.36272 | -3.82797 |
| y | -30.29839 | 28.02466 | -2.27373 |
| z | 16.84060 | -14.02057 | 2.82003 |
| μ [Debye] | 13.39598 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -13641.19548173 | Eh |
| Nuclear Repulsion | 41735.16049103 | Eh |
| <S^2> | 3.756 | (expected value: 3.75) |
| Dispersion correction | -0.261898348 | Eh |
Report data
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