GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_wto1_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303816 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2Cd2O72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.637399 |
| Si1 | O48 | 1.637021 |
| Si1 | O73 | 1.606882 |
| Si1 | O40 | 1.605517 |
| Si2 | O42 | 1.633461 |
| Si2 | O58 | 1.624434 |
| Si2 | O39 | 1.621529 |
| Si2 | O49 | 1.611595 |
| Si3 | O36 | 1.628427 |
| Si3 | O35 | 1.622086 |
| Si3 | O54 | 1.617888 |
| Si3 | O37 | 1.615406 |
| Si4 | O31 | 1.643028 |
| Si4 | O43 | 1.627882 |
| Si4 | O75 | 1.619985 |
| Si4 | O41 | 1.595451 |
| Si5 | O72 | 1.633047 |
| Si5 | O51 | 1.620082 |
| Si5 | O45 | 1.618956 |
| Si5 | O29 | 1.616201 |
| Si6 | O34 | 1.628476 |
| Si6 | O35 | 1.622085 |
| Si6 | O71 | 1.617929 |
| Si6 | O95 | 1.615427 |
| Si7 | O64 | 1.633560 |
| Si7 | O32 | 1.625675 |
| Si7 | O96 | 1.615560 |
| Si7 | O44 | 1.607956 |
| Si8 | O41 | 1.637165 |
| Si8 | O33 | 1.632477 |
| Si8 | O39 | 1.628542 |
| Si8 | O67 | 1.593071 |
| Si9 | O69 | 1.635376 |
| Si9 | O53 | 1.621521 |
| Si9 | O44 | 1.620886 |
| Si9 | O48 | 1.605367 |
| Si10 | O47 | 1.653311 |
| Si10 | O43 | 1.620544 |
| Si10 | O34 | 1.612938 |
| Si10 | O50 | 1.608607 |
| Si11 | O68 | 1.633016 |
| Si11 | O51 | 1.620165 |
| Si11 | O38 | 1.618928 |
| Si11 | O28 | 1.616189 |
| Si12 | O52 | 1.638912 |
| Si12 | O96 | 1.629704 |
| Si12 | O29 | 1.627165 |
| Si12 | O27 | 1.601157 |
| Si13 | O63 | 1.638181 |
| Si13 | O57 | 1.619564 |
| Si13 | O68 | 1.609698 |
| Si13 | O55 | 1.608902 |
| Si14 | O61 | 1.627334 |
| Si14 | O66 | 1.624462 |
| Si14 | O54 | 1.616972 |
| Si14 | O74 | 1.602966 |
| Si15 | O57 | 1.633441 |
| Si15 | O30 | 1.624354 |
| Si15 | O59 | 1.618617 |
| Si15 | O60 | 1.610392 |
| Si16 | O63 | 1.638152 |
| Si16 | O70 | 1.619636 |
| Si16 | O72 | 1.609623 |
| Si16 | O64 | 1.608854 |
| Si17 | O61 | 1.627250 |
| Si17 | O75 | 1.624493 |
| Si17 | O71 | 1.617089 |
| Si17 | O94 | 1.602907 |
| Si18 | O70 | 1.633332 |
| Si18 | O62 | 1.624279 |
| Si18 | O58 | 1.618527 |
| Si18 | O69 | 1.610452 |
| Si19 | O55 | 1.633562 |
| Si19 | O78 | 1.625756 |
| Si19 | O89 | 1.615588 |
| Si19 | O92 | 1.607931 |
| Si20 | O83 | 1.633460 |
| Si20 | O59 | 1.624331 |
| Si20 | O76 | 1.621463 |
| Si20 | O81 | 1.611698 |
| Si21 | O86 | 1.637500 |
| Si21 | O85 | 1.637033 |
| Si21 | O65 | 1.606749 |
| Si21 | O84 | 1.605542 |
| Si22 | O80 | 1.653296 |
| Si22 | O88 | 1.620569 |
| Si22 | O36 | 1.612907 |
| Si22 | O87 | 1.608587 |
| Si23 | O82 | 1.638953 |
| Si23 | O89 | 1.629674 |
| Si23 | O28 | 1.627168 |
| Si23 | O77 | 1.601176 |
| Si24 | O60 | 1.635511 |
| Si24 | O90 | 1.621615 |
| Si24 | O92 | 1.620883 |
| Si24 | O85 | 1.605294 |
| Si25 | O93 | 1.637200 |
| Si25 | O79 | 1.632426 |
| Si25 | O76 | 1.628587 |
| Si25 | O56 | 1.593011 |
| Si26 | O91 | 1.642962 |
| Si26 | O88 | 1.627839 |
| Si26 | O66 | 1.620043 |
| Si26 | O93 | 1.595406 |
| O27 | H105 | 0.982011 |
| O30 | Cd100 | 2.201976 |
| O30 | Al97 | 1.771685 |
| O31 | H106 | 0.965101 |
| O32 | H107 | 0.970764 |
| O33 | H108 | 0.971380 |
| O37 | H109 | 0.982697 |
| O38 | H110 | 0.980747 |
| O40 | H111 | 0.965373 |
| O42 | H112 | 0.963050 |
| O45 | H113 | 0.980759 |
| O46 | H114 | 0.967227 |
| O47 | H115 | 0.957774 |
| O49 | H116 | 0.970651 |
| O50 | H117 | 0.976324 |
| O52 | H118 | 0.961340 |
| O53 | H119 | 0.975073 |
| O56 | Al97 | 1.690896 |
| O62 | Cd99 | 2.201850 |
| O62 | Al98 | 1.771790 |
| O65 | Al97 | 1.703340 |
| O67 | Al98 | 1.690767 |
| O73 | Al98 | 1.703734 |
| O74 | Cd100 | 2.477922 |
| O74 | Al97 | 1.745525 |
| O77 | H120 | 0.982048 |
| O78 | H121 | 0.970817 |
| O79 | H122 | 0.971347 |
| O80 | H123 | 0.957752 |
| O81 | H124 | 0.970618 |
| O82 | H125 | 0.961359 |
| O83 | H126 | 0.963075 |
| O84 | H127 | 0.965326 |
| O86 | H128 | 0.967085 |
| O87 | H129 | 0.976272 |
| O90 | H130 | 0.975094 |
| O91 | H131 | 0.965028 |
| O94 | Cd99 | 2.482222 |
| O94 | Al98 | 1.745314 |
| O95 | H132 | 0.982743 |
| Al97 | Cd100 | 2.727564 |
| Al98 | Cd99 | 2.727239 |
| Cd99 | Cd100 | 3.016418 |
| Cd99 | O104 | 1.960438 |
| Cd100 | O104 | 1.960669 |
| O101 | H103 | 0.988283 |
| O101 | H102 | 0.965865 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13770.36289265 | Eh |
| Nuclear Repulsion | 43357.57677928 | Eh |
| Electronic Energy | -57127.93967193 | Eh |
| One Electron Energy | -105512.52734607 | Eh |
| Two Electron Energy | 48384.58767414 | Eh |
| Potential Energy | -27270.17430618 | Eh |
| Kinetic Energy | 13499.81141353 | Eh |
| Virial Ratio | 2.02004113 | |
| Dispersion correction | -0.269129116 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 118.24424 | -120.92092 | -2.67667 |
| y | 67.78846 | -69.31472 | -1.52626 |
| z | 101.20426 | -98.00135 | 3.20290 |
| μ [Debye] | 11.29675 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -13770.36289265 | Eh |
| Nuclear Repulsion | 43357.57677928 | Eh |
| Dispersion correction | -0.269129116 | Eh |
Report data
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