GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_ma2o2_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303824 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2Cd2O73Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639692 |
| Si1 | O46 | 1.634018 |
| Si1 | O40 | 1.606701 |
| Si1 | O73 | 1.596916 |
| Si2 | O42 | 1.634560 |
| Si2 | O39 | 1.623056 |
| Si2 | O58 | 1.620851 |
| Si2 | O49 | 1.606454 |
| Si3 | O36 | 1.625233 |
| Si3 | O35 | 1.620826 |
| Si3 | O54 | 1.619087 |
| Si3 | O37 | 1.613252 |
| Si4 | O31 | 1.638049 |
| Si4 | O43 | 1.629942 |
| Si4 | O75 | 1.620643 |
| Si4 | O41 | 1.594154 |
| Si5 | O72 | 1.630497 |
| Si5 | O51 | 1.620588 |
| Si5 | O45 | 1.617523 |
| Si5 | O29 | 1.616858 |
| Si6 | O34 | 1.625184 |
| Si6 | O35 | 1.620809 |
| Si6 | O71 | 1.619148 |
| Si6 | O95 | 1.613241 |
| Si7 | O64 | 1.632072 |
| Si7 | O32 | 1.630243 |
| Si7 | O96 | 1.613273 |
| Si7 | O44 | 1.608867 |
| Si8 | O41 | 1.639965 |
| Si8 | O33 | 1.631692 |
| Si8 | O39 | 1.627591 |
| Si8 | O67 | 1.591811 |
| Si9 | O69 | 1.638366 |
| Si9 | O44 | 1.623037 |
| Si9 | O53 | 1.620914 |
| Si9 | O48 | 1.601381 |
| Si10 | O47 | 1.652164 |
| Si10 | O43 | 1.618994 |
| Si10 | O34 | 1.614693 |
| Si10 | O50 | 1.607335 |
| Si11 | O68 | 1.630428 |
| Si11 | O51 | 1.620568 |
| Si11 | O38 | 1.617468 |
| Si11 | O28 | 1.616891 |
| Si12 | O52 | 1.638933 |
| Si12 | O96 | 1.630825 |
| Si12 | O29 | 1.625322 |
| Si12 | O27 | 1.600761 |
| Si13 | O63 | 1.632236 |
| Si13 | O55 | 1.615594 |
| Si13 | O57 | 1.615122 |
| Si13 | O68 | 1.606335 |
| Si14 | O66 | 1.621777 |
| Si14 | O61 | 1.621506 |
| Si14 | O54 | 1.610415 |
| Si14 | O74 | 1.605775 |
| Si15 | O30 | 1.636426 |
| Si15 | O57 | 1.622623 |
| Si15 | O59 | 1.618905 |
| Si15 | O60 | 1.603892 |
| Si16 | O63 | 1.632191 |
| Si16 | O64 | 1.615582 |
| Si16 | O70 | 1.615220 |
| Si16 | O72 | 1.606327 |
| Si17 | O75 | 1.621704 |
| Si17 | O61 | 1.621512 |
| Si17 | O71 | 1.610405 |
| Si17 | O94 | 1.605642 |
| Si18 | O62 | 1.636471 |
| Si18 | O70 | 1.622702 |
| Si18 | O58 | 1.618832 |
| Si18 | O69 | 1.603867 |
| Si19 | O55 | 1.632110 |
| Si19 | O78 | 1.630349 |
| Si19 | O89 | 1.613201 |
| Si19 | O92 | 1.608817 |
| Si20 | O83 | 1.634542 |
| Si20 | O76 | 1.623099 |
| Si20 | O59 | 1.620775 |
| Si20 | O81 | 1.606431 |
| Si21 | O85 | 1.639686 |
| Si21 | O86 | 1.634043 |
| Si21 | O84 | 1.606716 |
| Si21 | O65 | 1.596956 |
| Si22 | O80 | 1.652111 |
| Si22 | O88 | 1.619084 |
| Si22 | O36 | 1.614593 |
| Si22 | O87 | 1.607302 |
| Si23 | O82 | 1.638986 |
| Si23 | O89 | 1.630898 |
| Si23 | O28 | 1.625185 |
| Si23 | O77 | 1.600718 |
| Si24 | O60 | 1.638266 |
| Si24 | O92 | 1.623047 |
| Si24 | O90 | 1.620914 |
| Si24 | O85 | 1.601459 |
| Si25 | O93 | 1.639942 |
| Si25 | O79 | 1.631641 |
| Si25 | O76 | 1.627568 |
| Si25 | O56 | 1.591830 |
| Si26 | O91 | 1.638058 |
| Si26 | O88 | 1.629827 |
| Si26 | O66 | 1.620637 |
| Si26 | O93 | 1.594195 |
| O27 | H109 | 0.980823 |
| O30 | Cd100 | 2.051887 |
| O30 | Al97 | 1.773330 |
| O31 | H110 | 0.963986 |
| O32 | H111 | 0.972221 |
| O33 | H112 | 0.974039 |
| O37 | H113 | 0.980037 |
| O38 | H114 | 0.979652 |
| O40 | H115 | 0.962692 |
| O42 | H116 | 0.964069 |
| O45 | H117 | 0.979708 |
| O46 | H118 | 0.961433 |
| O47 | H119 | 0.957246 |
| O49 | H120 | 0.967406 |
| O50 | H121 | 0.974480 |
| O52 | H122 | 0.960913 |
| O53 | H123 | 0.975190 |
| O56 | Al97 | 1.712385 |
| O62 | Cd99 | 2.051223 |
| O62 | Al98 | 1.773193 |
| O65 | Al97 | 1.675744 |
| O67 | Al98 | 1.712483 |
| O73 | Al98 | 1.675874 |
| O74 | Cd100 | 2.355340 |
| O74 | Al97 | 1.748818 |
| O77 | H124 | 0.980791 |
| O78 | H125 | 0.972212 |
| O79 | H126 | 0.974016 |
| O80 | H127 | 0.957238 |
| O81 | H128 | 0.967397 |
| O82 | H129 | 0.960894 |
| O83 | H130 | 0.964000 |
| O84 | H131 | 0.962711 |
| O86 | H132 | 0.961344 |
| O87 | H133 | 0.974517 |
| O90 | H134 | 0.975136 |
| O91 | H135 | 0.963942 |
| O94 | Cd99 | 2.357825 |
| O94 | Al98 | 1.748658 |
| O95 | H136 | 0.980034 |
| Al97 | Cd100 | 2.854538 |
| Al98 | Cd99 | 2.854771 |
| Cd99 | Cd100 | 2.980932 |
| Cd99 | O101 | 2.477158 |
| Cd99 | O107 | 2.078545 |
| Cd99 | O108 | 2.043552 |
| Cd100 | O101 | 2.480725 |
| Cd100 | O107 | 2.073120 |
| Cd100 | O108 | 2.046276 |
| O101 | C102 | 1.442713 |
| O101 | H104 | 0.987829 |
| C102 | H103 | 1.094372 |
| C102 | H105 | 1.094352 |
| C102 | H106 | 1.092224 |
| O107 | O108 | 1.563092 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13884.53768938 | Eh |
| Nuclear Repulsion | 44982.32199124 | Eh |
| Electronic Energy | -58866.85968063 | Eh |
| One Electron Energy | -108910.82185530 | Eh |
| Two Electron Energy | 50043.96217468 | Eh |
| Potential Energy | -27498.61714329 | Eh |
| Kinetic Energy | 13614.07945391 | Eh |
| Virial Ratio | 2.01986607 | |
| Dispersion correction | -0.282457478 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -132.41135 | 129.02324 | -3.38811 |
| y | -76.44923 | 74.49641 | -1.95282 |
| z | 54.14564 | -51.41887 | 2.72677 |
| μ [Debye] | 12.11776 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -13884.53768938 | Eh |
| Nuclear Repulsion | 44982.32199124 | Eh |
| Dispersion correction | -0.282457478 | Eh |
Report data
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