GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_rc1_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303819 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2Cd2O72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.638398 |
| Si1 | O48 | 1.636722 |
| Si1 | O40 | 1.605952 |
| Si1 | O73 | 1.601568 |
| Si2 | O42 | 1.635959 |
| Si2 | O39 | 1.627182 |
| Si2 | O58 | 1.618152 |
| Si2 | O49 | 1.610962 |
| Si3 | O36 | 1.628861 |
| Si3 | O35 | 1.624724 |
| Si3 | O37 | 1.618362 |
| Si3 | O54 | 1.616799 |
| Si4 | O31 | 1.641117 |
| Si4 | O43 | 1.627843 |
| Si4 | O75 | 1.621109 |
| Si4 | O41 | 1.591307 |
| Si5 | O51 | 1.625362 |
| Si5 | O72 | 1.621961 |
| Si5 | O45 | 1.619111 |
| Si5 | O29 | 1.617538 |
| Si6 | O34 | 1.625391 |
| Si6 | O35 | 1.619865 |
| Si6 | O71 | 1.618642 |
| Si6 | O95 | 1.614513 |
| Si7 | O32 | 1.632827 |
| Si7 | O64 | 1.627986 |
| Si7 | O96 | 1.618385 |
| Si7 | O44 | 1.609486 |
| Si8 | O41 | 1.642161 |
| Si8 | O33 | 1.631571 |
| Si8 | O39 | 1.625779 |
| Si8 | O67 | 1.590734 |
| Si9 | O69 | 1.632992 |
| Si9 | O53 | 1.624926 |
| Si9 | O44 | 1.624190 |
| Si9 | O48 | 1.606451 |
| Si10 | O47 | 1.652887 |
| Si10 | O43 | 1.618716 |
| Si10 | O34 | 1.613079 |
| Si10 | O50 | 1.607481 |
| Si11 | O68 | 1.624606 |
| Si11 | O28 | 1.623056 |
| Si11 | O38 | 1.619085 |
| Si11 | O51 | 1.615554 |
| Si12 | O52 | 1.641672 |
| Si12 | O96 | 1.628353 |
| Si12 | O29 | 1.624848 |
| Si12 | O27 | 1.601952 |
| Si13 | O55 | 1.626548 |
| Si13 | O57 | 1.619422 |
| Si13 | O63 | 1.610321 |
| Si13 | O68 | 1.608668 |
| Si14 | O61 | 1.631552 |
| Si14 | O66 | 1.627454 |
| Si14 | O54 | 1.621712 |
| Si14 | O74 | 1.591726 |
| Si15 | O30 | 1.626598 |
| Si15 | O60 | 1.625885 |
| Si15 | O57 | 1.614690 |
| Si15 | O59 | 1.609847 |
| Si16 | O63 | 1.623425 |
| Si16 | O72 | 1.616445 |
| Si16 | O64 | 1.614411 |
| Si16 | O70 | 1.613933 |
| Si17 | O61 | 1.634182 |
| Si17 | O75 | 1.619399 |
| Si17 | O71 | 1.610786 |
| Si17 | O94 | 1.608328 |
| Si18 | O62 | 1.636665 |
| Si18 | O58 | 1.623506 |
| Si18 | O70 | 1.620121 |
| Si18 | O69 | 1.611785 |
| Si19 | O78 | 1.634747 |
| Si19 | O55 | 1.626167 |
| Si19 | O92 | 1.619233 |
| Si19 | O89 | 1.607269 |
| Si20 | O83 | 1.634087 |
| Si20 | O59 | 1.620137 |
| Si20 | O76 | 1.619803 |
| Si20 | O81 | 1.608592 |
| Si21 | O85 | 1.639746 |
| Si21 | O86 | 1.628701 |
| Si21 | O84 | 1.614165 |
| Si21 | O65 | 1.613004 |
| Si22 | O80 | 1.654258 |
| Si22 | O88 | 1.618938 |
| Si22 | O36 | 1.613758 |
| Si22 | O87 | 1.609576 |
| Si23 | O89 | 1.639111 |
| Si23 | O82 | 1.636467 |
| Si23 | O28 | 1.619294 |
| Si23 | O77 | 1.601595 |
| Si24 | O60 | 1.624616 |
| Si24 | O85 | 1.620587 |
| Si24 | O92 | 1.619163 |
| Si24 | O90 | 1.617561 |
| Si25 | O93 | 1.635252 |
| Si25 | O79 | 1.633567 |
| Si25 | O76 | 1.627913 |
| Si25 | O56 | 1.594303 |
| Si26 | O91 | 1.644705 |
| Si26 | O88 | 1.629621 |
| Si26 | O66 | 1.616043 |
| Si26 | O93 | 1.597105 |
| O27 | H108 | 0.980721 |
| O30 | Cd100 | 2.138104 |
| O30 | Al97 | 1.767772 |
| O31 | H109 | 0.964163 |
| O32 | H110 | 0.973688 |
| O33 | H111 | 0.971126 |
| O37 | H112 | 0.985458 |
| O38 | H113 | 0.980209 |
| O40 | H114 | 0.962144 |
| O42 | H115 | 0.965229 |
| O45 | H116 | 0.978830 |
| O46 | H117 | 0.964082 |
| O47 | H118 | 0.957075 |
| O49 | H119 | 0.972158 |
| O50 | H120 | 0.974094 |
| O52 | H121 | 0.960794 |
| O53 | H122 | 0.978814 |
| O56 | Al97 | 1.694763 |
| O62 | Cd99 | 2.172138 |
| O62 | Al98 | 1.780848 |
| O65 | Al97 | 1.737311 |
| O67 | Al98 | 1.697800 |
| O73 | Al98 | 1.686664 |
| O74 | Al97 | 1.716038 |
| O77 | H123 | 0.981869 |
| O78 | H124 | 0.972802 |
| O79 | H125 | 0.973173 |
| O80 | H126 | 0.958874 |
| O81 | H127 | 0.969765 |
| O82 | H128 | 0.959194 |
| O83 | H129 | 0.960799 |
| O84 | H130 | 0.967936 |
| O86 | H131 | 0.969023 |
| O87 | H132 | 0.977630 |
| O90 | H133 | 0.973006 |
| O91 | H134 | 0.968306 |
| O94 | Cd99 | 2.262066 |
| O94 | Al98 | 1.755161 |
| O95 | H135 | 0.981472 |
| Al97 | Cd100 | 2.750225 |
| Al98 | Cd99 | 2.773744 |
| Cd99 | O101 | 2.006228 |
| Cd99 | O102 | 1.994668 |
| Cd100 | C103 | 2.571329 |
| Cd100 | O101 | 2.128079 |
| Cd100 | H105 | 2.050572 |
| Cd100 | O102 | 2.002998 |
| O101 | O102 | 1.566266 |
| C103 | H105 | 1.113382 |
| C103 | H107 | 1.104066 |
| C103 | H106 | 1.088804 |
| C103 | H104 | 1.088363 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13809.42600434 | Eh |
| Nuclear Repulsion | 44030.18952630 | Eh |
| Electronic Energy | -57839.61553064 | Eh |
| One Electron Energy | -106908.60840379 | Eh |
| Two Electron Energy | 49068.99287316 | Eh |
| Potential Energy | -27348.66753231 | Eh |
| Kinetic Energy | 13539.24152797 | Eh |
| Virial Ratio | 2.01995566 | |
| Dispersion correction | -0.275523831 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 81.90187 | -84.72904 | -2.82717 |
| y | 103.51726 | -107.24135 | -3.72409 |
| z | 88.47180 | -86.31607 | 2.15573 |
| μ [Debye] | 13.08690 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -13809.42600434 | Eh |
| Nuclear Repulsion | 44030.1895263 | Eh |
| Dispersion correction | -0.275523831 | Eh |
Report data
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