GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_fa2_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303828 |
| 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 | 1.637357 |
| Si1 | O46 | 1.635166 |
| Si1 | O40 | 1.611446 |
| Si1 | O73 | 1.601198 |
| Si2 | O42 | 1.634157 |
| Si2 | O58 | 1.625119 |
| Si2 | O39 | 1.619837 |
| Si2 | O49 | 1.609361 |
| Si3 | O36 | 1.627428 |
| Si3 | O35 | 1.621908 |
| Si3 | O37 | 1.618349 |
| Si3 | O54 | 1.617677 |
| Si4 | O31 | 1.641237 |
| Si4 | O43 | 1.630436 |
| Si4 | O75 | 1.616877 |
| Si4 | O41 | 1.593955 |
| Si5 | O72 | 1.631186 |
| Si5 | O51 | 1.620223 |
| Si5 | O45 | 1.618390 |
| Si5 | O29 | 1.617385 |
| Si6 | O34 | 1.627474 |
| Si6 | O35 | 1.621889 |
| Si6 | O95 | 1.618442 |
| Si6 | O71 | 1.617683 |
| Si7 | O64 | 1.630918 |
| Si7 | O32 | 1.628863 |
| Si7 | O96 | 1.614088 |
| Si7 | O44 | 1.607888 |
| Si8 | O41 | 1.637947 |
| Si8 | O33 | 1.632647 |
| Si8 | O39 | 1.629323 |
| Si8 | O67 | 1.592251 |
| Si9 | O69 | 1.634990 |
| Si9 | O44 | 1.621827 |
| Si9 | O53 | 1.620910 |
| Si9 | O48 | 1.605341 |
| Si10 | O47 | 1.653629 |
| Si10 | O43 | 1.619007 |
| Si10 | O34 | 1.614592 |
| Si10 | O50 | 1.608465 |
| Si11 | O68 | 1.631099 |
| Si11 | O51 | 1.620293 |
| Si11 | O38 | 1.618380 |
| Si11 | O28 | 1.617426 |
| Si12 | O52 | 1.639147 |
| Si12 | O96 | 1.630705 |
| Si12 | O29 | 1.625876 |
| Si12 | O27 | 1.601123 |
| Si13 | O63 | 1.629120 |
| Si13 | O55 | 1.618120 |
| Si13 | O57 | 1.616957 |
| Si13 | O68 | 1.608282 |
| Si14 | O61 | 1.622398 |
| Si14 | O66 | 1.621142 |
| Si14 | O54 | 1.619704 |
| Si14 | O74 | 1.600028 |
| Si15 | O57 | 1.629324 |
| Si15 | O30 | 1.627171 |
| Si15 | O59 | 1.613433 |
| Si15 | O60 | 1.612098 |
| Si16 | O63 | 1.629080 |
| Si16 | O64 | 1.618115 |
| Si16 | O70 | 1.617057 |
| Si16 | O72 | 1.608182 |
| Si17 | O61 | 1.622385 |
| Si17 | O75 | 1.621143 |
| Si17 | O71 | 1.619816 |
| Si17 | O94 | 1.599826 |
| Si18 | O70 | 1.629347 |
| Si18 | O62 | 1.627178 |
| Si18 | O58 | 1.613306 |
| Si18 | O69 | 1.612050 |
| Si19 | O55 | 1.631003 |
| Si19 | O78 | 1.628907 |
| Si19 | O89 | 1.614017 |
| Si19 | O92 | 1.607782 |
| Si20 | O83 | 1.634168 |
| Si20 | O59 | 1.624998 |
| Si20 | O76 | 1.619910 |
| Si20 | O81 | 1.609370 |
| Si21 | O85 | 1.637368 |
| Si21 | O86 | 1.635201 |
| Si21 | O84 | 1.611276 |
| Si21 | O65 | 1.601204 |
| Si22 | O80 | 1.653714 |
| Si22 | O88 | 1.618930 |
| Si22 | O36 | 1.614557 |
| Si22 | O87 | 1.608405 |
| Si23 | O82 | 1.639200 |
| Si23 | O89 | 1.630682 |
| Si23 | O28 | 1.625783 |
| Si23 | O77 | 1.601140 |
| Si24 | O60 | 1.634922 |
| Si24 | O92 | 1.621962 |
| Si24 | O90 | 1.620968 |
| Si24 | O85 | 1.605355 |
| Si25 | O93 | 1.637968 |
| Si25 | O79 | 1.632605 |
| Si25 | O76 | 1.629240 |
| Si25 | O56 | 1.592287 |
| Si26 | O91 | 1.641199 |
| Si26 | O88 | 1.630412 |
| Si26 | O66 | 1.616868 |
| Si26 | O93 | 1.593879 |
| O27 | H109 | 0.981786 |
| O30 | Cd100 | 2.086130 |
| O30 | Al97 | 1.763877 |
| O31 | H110 | 0.964885 |
| O32 | H111 | 0.970096 |
| O33 | H112 | 0.969431 |
| O37 | H113 | 0.982570 |
| O38 | H114 | 0.980926 |
| O40 | H115 | 0.965712 |
| O42 | H116 | 0.960655 |
| O45 | H117 | 0.980943 |
| O46 | H118 | 0.965288 |
| O47 | H119 | 0.957789 |
| O49 | H120 | 0.969819 |
| O50 | H121 | 0.974873 |
| O52 | H122 | 0.961252 |
| O53 | H123 | 0.973387 |
| O56 | Al97 | 1.699392 |
| O62 | Cd99 | 2.084875 |
| O62 | Al98 | 1.763827 |
| O65 | Al97 | 1.699511 |
| O67 | Al98 | 1.699494 |
| O73 | Al98 | 1.699697 |
| O74 | Al97 | 1.743446 |
| O77 | H124 | 0.981826 |
| O78 | H125 | 0.970033 |
| O79 | H126 | 0.969404 |
| O80 | H127 | 0.957744 |
| O81 | H128 | 0.969791 |
| O82 | H129 | 0.961244 |
| O83 | H130 | 0.960666 |
| O84 | H131 | 0.965645 |
| O86 | H132 | 0.965277 |
| O87 | H133 | 0.974871 |
| O90 | H134 | 0.973379 |
| O91 | H135 | 0.964813 |
| O94 | Al98 | 1.742967 |
| O95 | H136 | 0.982584 |
| Al97 | Cd100 | 2.809853 |
| Al98 | Cd99 | 2.812885 |
| Cd99 | Cd100 | 2.841732 |
| Cd99 | O107 | 2.150529 |
| Cd99 | O108 | 2.057544 |
| Cd100 | O107 | 2.149998 |
| Cd100 | O108 | 2.057931 |
| O101 | C102 | 1.206496 |
| C102 | H103 | 1.100578 |
| C102 | H105 | 1.100576 |
| H104 | O107 | 0.966996 |
| H106 | O108 | 0.968564 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13884.67307734 | Eh |
| Nuclear Repulsion | 44824.07769820 | Eh |
| Electronic Energy | -58708.75077554 | Eh |
| One Electron Energy | -108596.92019459 | Eh |
| Two Electron Energy | 49888.16941905 | Eh |
| Potential Energy | -27498.53320621 | Eh |
| Kinetic Energy | 13613.86012887 | Eh |
| Virial Ratio | 2.01989244 | |
| Dispersion correction | -0.279803441 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 71.97239 | -76.01338 | -4.04099 |
| y | 41.80903 | -44.12081 | -2.31177 |
| z | 43.33517 | -41.04846 | 2.28672 |
| μ [Debye] | 13.18381 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -13884.67307734 | Eh |
| Nuclear Repulsion | 44824.0776982 | Eh |
| Dispersion correction | -0.279803441 | Eh |
Report data
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