GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cdcd_ba_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303831 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2Cd2O70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.652020 |
| Si1 | O46 | 1.626343 |
| Si1 | O40 | 1.613946 |
| Si1 | O73 | 1.599597 |
| Si2 | O42 | 1.634956 |
| Si2 | O58 | 1.625745 |
| Si2 | O39 | 1.613837 |
| Si2 | O49 | 1.608756 |
| Si3 | O36 | 1.632483 |
| Si3 | O35 | 1.621934 |
| Si3 | O37 | 1.619079 |
| Si3 | O54 | 1.609581 |
| Si4 | O31 | 1.645780 |
| Si4 | O43 | 1.631708 |
| Si4 | O75 | 1.605988 |
| Si4 | O41 | 1.601414 |
| Si5 | O72 | 1.628450 |
| Si5 | O51 | 1.620110 |
| Si5 | O29 | 1.618236 |
| Si5 | O45 | 1.616999 |
| Si6 | O34 | 1.632519 |
| Si6 | O35 | 1.621915 |
| Si6 | O95 | 1.619101 |
| Si6 | O71 | 1.609665 |
| Si7 | O64 | 1.635665 |
| Si7 | O32 | 1.634304 |
| Si7 | O44 | 1.609517 |
| Si7 | O96 | 1.607567 |
| Si8 | O39 | 1.635540 |
| Si8 | O33 | 1.633468 |
| Si8 | O41 | 1.631878 |
| Si8 | O67 | 1.592782 |
| Si9 | O44 | 1.627370 |
| Si9 | O69 | 1.626856 |
| Si9 | O53 | 1.618267 |
| Si9 | O48 | 1.614193 |
| Si10 | O47 | 1.654926 |
| Si10 | O43 | 1.619536 |
| Si10 | O50 | 1.610713 |
| Si10 | O34 | 1.610083 |
| Si11 | O68 | 1.628357 |
| Si11 | O51 | 1.620005 |
| Si11 | O28 | 1.618274 |
| Si11 | O38 | 1.616939 |
| Si12 | O52 | 1.637552 |
| Si12 | O96 | 1.634951 |
| Si12 | O29 | 1.622774 |
| Si12 | O27 | 1.599820 |
| Si13 | O63 | 1.631444 |
| Si13 | O55 | 1.630982 |
| Si13 | O57 | 1.611671 |
| Si13 | O68 | 1.605722 |
| Si14 | O66 | 1.629121 |
| Si14 | O54 | 1.624819 |
| Si14 | O61 | 1.607779 |
| Si14 | O74 | 1.590560 |
| Si15 | O57 | 1.631922 |
| Si15 | O60 | 1.626365 |
| Si15 | O30 | 1.612210 |
| Si15 | O59 | 1.605058 |
| Si16 | O63 | 1.631530 |
| Si16 | O64 | 1.630816 |
| Si16 | O70 | 1.611661 |
| Si16 | O72 | 1.605875 |
| Si17 | O75 | 1.629139 |
| Si17 | O71 | 1.624915 |
| Si17 | O61 | 1.607790 |
| Si17 | O94 | 1.590840 |
| Si18 | O70 | 1.631870 |
| Si18 | O69 | 1.626158 |
| Si18 | O62 | 1.612104 |
| Si18 | O58 | 1.605153 |
| Si19 | O55 | 1.635809 |
| Si19 | O78 | 1.634426 |
| Si19 | O92 | 1.609450 |
| Si19 | O89 | 1.607424 |
| Si20 | O83 | 1.634951 |
| Si20 | O59 | 1.625712 |
| Si20 | O76 | 1.613862 |
| Si20 | O81 | 1.608663 |
| Si21 | O85 | 1.652345 |
| Si21 | O86 | 1.626285 |
| Si21 | O84 | 1.613925 |
| Si21 | O65 | 1.599509 |
| Si22 | O80 | 1.654897 |
| Si22 | O88 | 1.619578 |
| Si22 | O87 | 1.610721 |
| Si22 | O36 | 1.610109 |
| Si23 | O82 | 1.637460 |
| Si23 | O89 | 1.635068 |
| Si23 | O28 | 1.622664 |
| Si23 | O77 | 1.599833 |
| Si24 | O92 | 1.627504 |
| Si24 | O60 | 1.626732 |
| Si24 | O90 | 1.618221 |
| Si24 | O85 | 1.614241 |
| Si25 | O76 | 1.635670 |
| Si25 | O79 | 1.633504 |
| Si25 | O93 | 1.631983 |
| Si25 | O56 | 1.592769 |
| Si26 | O91 | 1.645909 |
| Si26 | O88 | 1.631675 |
| Si26 | O66 | 1.606098 |
| Si26 | O93 | 1.601346 |
| O27 | H101 | 0.982661 |
| O30 | Cd100 | 2.386840 |
| O30 | Al97 | 1.769745 |
| O31 | H102 | 0.967299 |
| O32 | H103 | 0.972631 |
| O33 | H104 | 0.970380 |
| O37 | H105 | 0.980084 |
| O38 | H106 | 0.981683 |
| O40 | H107 | 0.970935 |
| O42 | H108 | 0.960135 |
| O45 | H109 | 0.981771 |
| O46 | H110 | 0.960426 |
| O47 | H111 | 0.956857 |
| O49 | H112 | 0.966275 |
| O50 | H113 | 0.973500 |
| O52 | H114 | 0.959744 |
| O53 | H115 | 0.972365 |
| O56 | Al97 | 1.709947 |
| O62 | Cd99 | 2.386077 |
| O62 | Al98 | 1.769444 |
| O65 | Al97 | 1.724298 |
| O67 | Al98 | 1.709424 |
| O73 | Al98 | 1.724275 |
| O74 | Al97 | 1.708044 |
| O77 | H116 | 0.982637 |
| O78 | H117 | 0.972742 |
| O79 | H118 | 0.970478 |
| O80 | H119 | 0.956802 |
| O81 | H120 | 0.966277 |
| O82 | H121 | 0.959680 |
| O83 | H122 | 0.960158 |
| O84 | H123 | 0.970869 |
| O86 | H124 | 0.960513 |
| O87 | H125 | 0.973418 |
| O90 | H126 | 0.972346 |
| O91 | H127 | 0.967455 |
| O94 | Al98 | 1.708705 |
| O95 | H128 | 0.980134 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13618.90051394 | Eh |
| Nuclear Repulsion | 41520.44889365 | Eh |
| Electronic Energy | -55139.34940759 | Eh |
| One Electron Energy | -101638.47164987 | Eh |
| Two Electron Energy | 46499.12224228 | Eh |
| Potential Energy | -26968.36876478 | Eh |
| Kinetic Energy | 13349.46825084 | Eh |
| Virial Ratio | 2.02018300 | |
| Dispersion correction | -0.258250508 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 228.07949 | -233.67143 | -5.59194 |
| y | 132.01298 | -135.24294 | -3.22997 |
| z | 22.40581 | -17.66811 | 4.73770 |
| μ [Debye] | 20.35794 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -13618.90051394 | Eh |
| Nuclear Repulsion | 41520.44889365 | Eh |
| <S^2> | 2.002 | (expected value: 2) |
| Dispersion correction | -0.258250508 | Eh |
Report data
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