GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_wt_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303817 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2Cd2O71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.644949 |
| Si1 | O46 | 1.637075 |
| Si1 | O40 | 1.611460 |
| Si1 | O73 | 1.604428 |
| Si2 | O42 | 1.633323 |
| Si2 | O58 | 1.623324 |
| Si2 | O39 | 1.617456 |
| Si2 | O49 | 1.610531 |
| Si3 | O36 | 1.626260 |
| Si3 | O35 | 1.620874 |
| Si3 | O54 | 1.617621 |
| Si3 | O37 | 1.616055 |
| Si4 | O31 | 1.644287 |
| Si4 | O43 | 1.630024 |
| Si4 | O75 | 1.615861 |
| Si4 | O41 | 1.595191 |
| Si5 | O72 | 1.634977 |
| Si5 | O45 | 1.618521 |
| Si5 | O29 | 1.617240 |
| Si5 | O51 | 1.616269 |
| Si6 | O34 | 1.628761 |
| Si6 | O35 | 1.623839 |
| Si6 | O95 | 1.618226 |
| Si6 | O71 | 1.617454 |
| Si7 | O64 | 1.639410 |
| Si7 | O32 | 1.630326 |
| Si7 | O96 | 1.610455 |
| Si7 | O44 | 1.607657 |
| Si8 | O41 | 1.638528 |
| Si8 | O33 | 1.633174 |
| Si8 | O39 | 1.632146 |
| Si8 | O67 | 1.590477 |
| Si9 | O69 | 1.633542 |
| Si9 | O44 | 1.625516 |
| Si9 | O53 | 1.620406 |
| Si9 | O48 | 1.605772 |
| Si10 | O47 | 1.654176 |
| Si10 | O43 | 1.619655 |
| Si10 | O34 | 1.613373 |
| Si10 | O50 | 1.609117 |
| Si11 | O68 | 1.628710 |
| Si11 | O51 | 1.623658 |
| Si11 | O38 | 1.617871 |
| Si11 | O28 | 1.614613 |
| Si12 | O52 | 1.637513 |
| Si12 | O96 | 1.632763 |
| Si12 | O29 | 1.625261 |
| Si12 | O27 | 1.601410 |
| Si13 | O63 | 1.644340 |
| Si13 | O55 | 1.612901 |
| Si13 | O68 | 1.610113 |
| Si13 | O57 | 1.608914 |
| Si14 | O61 | 1.633425 |
| Si14 | O66 | 1.619047 |
| Si14 | O54 | 1.614711 |
| Si14 | O74 | 1.601165 |
| Si15 | O57 | 1.635296 |
| Si15 | O30 | 1.622168 |
| Si15 | O59 | 1.619605 |
| Si15 | O60 | 1.611450 |
| Si16 | O63 | 1.638394 |
| Si16 | O64 | 1.620588 |
| Si16 | O70 | 1.616992 |
| Si16 | O72 | 1.603658 |
| Si17 | O61 | 1.630662 |
| Si17 | O75 | 1.623489 |
| Si17 | O71 | 1.620591 |
| Si17 | O94 | 1.590939 |
| Si18 | O70 | 1.639834 |
| Si18 | O58 | 1.613853 |
| Si18 | O69 | 1.613046 |
| Si18 | O62 | 1.610634 |
| Si19 | O55 | 1.636939 |
| Si19 | O78 | 1.631315 |
| Si19 | O89 | 1.616212 |
| Si19 | O92 | 1.604992 |
| Si20 | O83 | 1.637523 |
| Si20 | O76 | 1.623513 |
| Si20 | O59 | 1.621247 |
| Si20 | O81 | 1.611151 |
| Si21 | O85 | 1.642028 |
| Si21 | O86 | 1.636918 |
| Si21 | O84 | 1.608395 |
| Si21 | O65 | 1.595875 |
| Si22 | O80 | 1.653469 |
| Si22 | O88 | 1.618501 |
| Si22 | O36 | 1.613283 |
| Si22 | O87 | 1.608304 |
| Si23 | O82 | 1.640237 |
| Si23 | O89 | 1.628442 |
| Si23 | O28 | 1.627190 |
| Si23 | O77 | 1.601076 |
| Si24 | O60 | 1.631594 |
| Si24 | O92 | 1.629595 |
| Si24 | O90 | 1.624288 |
| Si24 | O85 | 1.602667 |
| Si25 | O93 | 1.643589 |
| Si25 | O79 | 1.632489 |
| Si25 | O76 | 1.629230 |
| Si25 | O56 | 1.589294 |
| Si26 | O91 | 1.642238 |
| Si26 | O88 | 1.629721 |
| Si26 | O66 | 1.618506 |
| Si26 | O93 | 1.591890 |
| O27 | H104 | 0.985026 |
| O30 | Cd100 | 2.363486 |
| O30 | Al97 | 1.772232 |
| O31 | H105 | 0.966932 |
| O32 | H106 | 0.971950 |
| O33 | H107 | 0.971913 |
| O37 | H108 | 0.982549 |
| O38 | H109 | 0.979585 |
| O40 | H110 | 0.969285 |
| O42 | H111 | 0.961481 |
| O45 | H112 | 0.981898 |
| O46 | H113 | 0.972266 |
| O47 | H114 | 0.958494 |
| O49 | H115 | 0.967879 |
| O50 | H116 | 0.975685 |
| O52 | H117 | 0.960498 |
| O53 | H118 | 0.975065 |
| O56 | Al97 | 1.710104 |
| O62 | Cd99 | 2.435466 |
| O62 | Al98 | 1.762258 |
| O65 | Al97 | 1.693300 |
| O67 | Al98 | 1.708123 |
| O73 | Al98 | 1.716549 |
| O74 | Al97 | 1.742005 |
| O77 | H119 | 0.982718 |
| O78 | H120 | 0.972886 |
| O79 | H121 | 0.972209 |
| O80 | H122 | 0.957286 |
| O81 | H123 | 0.971834 |
| O82 | H124 | 0.961152 |
| O83 | H125 | 0.966491 |
| O84 | H126 | 0.963465 |
| O86 | H127 | 0.963866 |
| O87 | H128 | 0.974568 |
| O90 | H129 | 0.979808 |
| O91 | H130 | 0.964990 |
| O94 | Al98 | 1.726150 |
| O95 | H131 | 0.985704 |
| Cd99 | Cd100 | 2.589895 |
| O101 | H103 | 0.975142 |
| O101 | H102 | 0.968210 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13695.29325059 | Eh |
| Nuclear Repulsion | 42661.33356346 | Eh |
| Electronic Energy | -56356.62681405 | Eh |
| One Electron Energy | -104019.69054120 | Eh |
| Two Electron Energy | 47663.06372715 | Eh |
| Potential Energy | -27120.22194888 | Eh |
| Kinetic Energy | 13424.92869829 | Eh |
| Virial Ratio | 2.02013899 | |
| Dispersion correction | -0.267006721 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 134.32566 | -138.45449 | -4.12883 |
| y | 26.28377 | -27.53754 | -1.25377 |
| z | 74.53621 | -71.07640 | 3.45981 |
| μ [Debye] | 14.05811 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -13695.29325059 | Eh |
| Nuclear Repulsion | 42661.33356346 | Eh |
| Dispersion correction | -0.267006721 | Eh |
Report data
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