GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_wto2_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303815 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2Cd2O73Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.638096 |
| Si1 | O48 | 1.635830 |
| Si1 | O73 | 1.607788 |
| Si1 | O40 | 1.603741 |
| Si2 | O42 | 1.632709 |
| Si2 | O58 | 1.622976 |
| Si2 | O39 | 1.622714 |
| Si2 | O49 | 1.611151 |
| Si3 | O36 | 1.628369 |
| Si3 | O35 | 1.622035 |
| Si3 | O54 | 1.620177 |
| Si3 | O37 | 1.614730 |
| Si4 | O31 | 1.642655 |
| Si4 | O43 | 1.627104 |
| Si4 | O75 | 1.619726 |
| Si4 | O41 | 1.594967 |
| Si5 | O72 | 1.632031 |
| Si5 | O51 | 1.620314 |
| Si5 | O45 | 1.619754 |
| Si5 | O29 | 1.616542 |
| Si6 | O34 | 1.628419 |
| Si6 | O35 | 1.622117 |
| Si6 | O71 | 1.620188 |
| Si6 | O95 | 1.614772 |
| Si7 | O64 | 1.632437 |
| Si7 | O32 | 1.625653 |
| Si7 | O96 | 1.615884 |
| Si7 | O44 | 1.609592 |
| Si8 | O41 | 1.636036 |
| Si8 | O33 | 1.631470 |
| Si8 | O39 | 1.627279 |
| Si8 | O67 | 1.593416 |
| Si9 | O69 | 1.637169 |
| Si9 | O53 | 1.621485 |
| Si9 | O44 | 1.619638 |
| Si9 | O48 | 1.605312 |
| Si10 | O47 | 1.653346 |
| Si10 | O43 | 1.620586 |
| Si10 | O34 | 1.613484 |
| Si10 | O50 | 1.608287 |
| Si11 | O68 | 1.631955 |
| Si11 | O51 | 1.620349 |
| Si11 | O38 | 1.619747 |
| Si11 | O28 | 1.616573 |
| Si12 | O52 | 1.639202 |
| Si12 | O96 | 1.629571 |
| Si12 | O29 | 1.627062 |
| Si12 | O27 | 1.601504 |
| Si13 | O63 | 1.636271 |
| Si13 | O57 | 1.621254 |
| Si13 | O68 | 1.611383 |
| Si13 | O55 | 1.607703 |
| Si14 | O61 | 1.627204 |
| Si14 | O66 | 1.625049 |
| Si14 | O54 | 1.615140 |
| Si14 | O74 | 1.606563 |
| Si15 | O30 | 1.632224 |
| Si15 | O57 | 1.628347 |
| Si15 | O59 | 1.619381 |
| Si15 | O60 | 1.608187 |
| Si16 | O63 | 1.636127 |
| Si16 | O70 | 1.621348 |
| Si16 | O72 | 1.611310 |
| Si16 | O64 | 1.607761 |
| Si17 | O61 | 1.627180 |
| Si17 | O75 | 1.625210 |
| Si17 | O71 | 1.615254 |
| Si17 | O94 | 1.606450 |
| Si18 | O62 | 1.632268 |
| Si18 | O70 | 1.628363 |
| Si18 | O58 | 1.619249 |
| Si18 | O69 | 1.608208 |
| Si19 | O55 | 1.632538 |
| Si19 | O78 | 1.625693 |
| Si19 | O89 | 1.615891 |
| Si19 | O92 | 1.609551 |
| Si20 | O83 | 1.632754 |
| Si20 | O59 | 1.622988 |
| Si20 | O76 | 1.622817 |
| Si20 | O81 | 1.611134 |
| Si21 | O86 | 1.638054 |
| Si21 | O85 | 1.635849 |
| Si21 | O65 | 1.607698 |
| Si21 | O84 | 1.603732 |
| Si22 | O80 | 1.653375 |
| Si22 | O88 | 1.620542 |
| Si22 | O36 | 1.613500 |
| Si22 | O87 | 1.608247 |
| Si23 | O82 | 1.639239 |
| Si23 | O89 | 1.629611 |
| Si23 | O28 | 1.627009 |
| Si23 | O77 | 1.601517 |
| Si24 | O60 | 1.637118 |
| Si24 | O90 | 1.621483 |
| Si24 | O92 | 1.619720 |
| Si24 | O85 | 1.605269 |
| Si25 | O93 | 1.636111 |
| Si25 | O79 | 1.631457 |
| Si25 | O76 | 1.627249 |
| Si25 | O56 | 1.593371 |
| Si26 | O91 | 1.642635 |
| Si26 | O88 | 1.627148 |
| Si26 | O66 | 1.619733 |
| Si26 | O93 | 1.594878 |
| O27 | H106 | 0.982524 |
| O30 | Cd100 | 2.101780 |
| O30 | Al97 | 1.783082 |
| O31 | H107 | 0.964983 |
| O32 | H108 | 0.971224 |
| O33 | H109 | 0.970858 |
| O37 | H110 | 0.984055 |
| O38 | H111 | 0.980916 |
| O40 | H112 | 0.964297 |
| O42 | H113 | 0.963291 |
| O45 | H114 | 0.980901 |
| O46 | H115 | 0.966983 |
| O47 | H116 | 0.958030 |
| O49 | H117 | 0.970842 |
| O50 | H118 | 0.976559 |
| O52 | H119 | 0.961652 |
| O53 | H120 | 0.975575 |
| O56 | Al97 | 1.686749 |
| O62 | Cd99 | 2.100258 |
| O62 | Al98 | 1.783151 |
| O65 | Al97 | 1.696466 |
| O67 | Al98 | 1.686672 |
| O73 | Al98 | 1.696636 |
| O74 | Cd100 | 2.345016 |
| O74 | Al97 | 1.751452 |
| O77 | H121 | 0.982531 |
| O78 | H122 | 0.971216 |
| O79 | H123 | 0.970821 |
| O80 | H124 | 0.958002 |
| O81 | H125 | 0.970826 |
| O82 | H126 | 0.961643 |
| O83 | H127 | 0.963319 |
| O84 | H128 | 0.964245 |
| O86 | H129 | 0.966906 |
| O87 | H130 | 0.976507 |
| O90 | H131 | 0.975603 |
| O91 | H132 | 0.964948 |
| O94 | Cd99 | 2.348648 |
| O94 | Al98 | 1.751351 |
| O95 | H133 | 0.984104 |
| Al97 | Cd100 | 2.671725 |
| Al98 | Cd99 | 2.671118 |
| Cd99 | Cd100 | 2.981530 |
| Cd99 | O105 | 2.058642 |
| Cd99 | O104 | 2.004704 |
| Cd100 | O105 | 2.060878 |
| Cd100 | O104 | 2.003802 |
| O101 | H103 | 0.991683 |
| O101 | H102 | 0.967480 |
| O104 | O105 | 1.567360 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13845.32600712 | Eh |
| Nuclear Repulsion | 44177.61874308 | Eh |
| Electronic Energy | -58022.94475020 | Eh |
| One Electron Energy | -107252.76493826 | Eh |
| Two Electron Energy | 49229.82018806 | Eh |
| Potential Energy | -27420.40471892 | Eh |
| Kinetic Energy | 13575.07871179 | Eh |
| Virial Ratio | 2.01990760 | |
| Dispersion correction | -0.273110784 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 96.68283 | -99.14025 | -2.45742 |
| y | 55.43971 | -56.84879 | -1.40908 |
| z | 106.10260 | -103.04633 | 3.05627 |
| μ [Debye] | 10.59208 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -13845.32600712 | Eh |
| Nuclear Repulsion | 44177.61874308 | Eh |
| Dispersion correction | -0.273110784 | Eh |
Report data
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