GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agcd_ba_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303849 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CdO70Si26Ag |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.641987 |
| Si1 | O46 | 1.635403 |
| Si1 | O40 | 1.608065 |
| Si1 | O73 | 1.594207 |
| Si2 | O42 | 1.637098 |
| Si2 | O39 | 1.625186 |
| Si2 | O58 | 1.621582 |
| Si2 | O49 | 1.611616 |
| Si3 | O36 | 1.629321 |
| Si3 | O35 | 1.623630 |
| Si3 | O54 | 1.619079 |
| Si3 | O37 | 1.618233 |
| Si4 | O31 | 1.643167 |
| Si4 | O43 | 1.629217 |
| Si4 | O75 | 1.617356 |
| Si4 | O41 | 1.591955 |
| Si5 | O72 | 1.629927 |
| Si5 | O51 | 1.625469 |
| Si5 | O45 | 1.618322 |
| Si5 | O29 | 1.614163 |
| Si6 | O34 | 1.625564 |
| Si6 | O35 | 1.620780 |
| Si6 | O95 | 1.614715 |
| Si6 | O71 | 1.613263 |
| Si7 | O64 | 1.635628 |
| Si7 | O32 | 1.631940 |
| Si7 | O96 | 1.617616 |
| Si7 | O44 | 1.605665 |
| Si8 | O41 | 1.642886 |
| Si8 | O33 | 1.632503 |
| Si8 | O39 | 1.630029 |
| Si8 | O67 | 1.588560 |
| Si9 | O69 | 1.632784 |
| Si9 | O44 | 1.628922 |
| Si9 | O53 | 1.624885 |
| Si9 | O48 | 1.602218 |
| Si10 | O47 | 1.653006 |
| Si10 | O43 | 1.618155 |
| Si10 | O34 | 1.612177 |
| Si10 | O50 | 1.607659 |
| Si11 | O68 | 1.634343 |
| Si11 | O38 | 1.616530 |
| Si11 | O28 | 1.615380 |
| Si11 | O51 | 1.615104 |
| Si12 | O52 | 1.640404 |
| Si12 | O96 | 1.628528 |
| Si12 | O29 | 1.628295 |
| Si12 | O27 | 1.601092 |
| Si13 | O63 | 1.636887 |
| Si13 | O55 | 1.626629 |
| Si13 | O57 | 1.618538 |
| Si13 | O68 | 1.598354 |
| Si14 | O61 | 1.633098 |
| Si14 | O66 | 1.625080 |
| Si14 | O54 | 1.620581 |
| Si14 | O74 | 1.590005 |
| Si15 | O57 | 1.631389 |
| Si15 | O30 | 1.625169 |
| Si15 | O60 | 1.611546 |
| Si15 | O59 | 1.608940 |
| Si16 | O63 | 1.641296 |
| Si16 | O64 | 1.615606 |
| Si16 | O72 | 1.611472 |
| Si16 | O70 | 1.610763 |
| Si17 | O61 | 1.637814 |
| Si17 | O75 | 1.619279 |
| Si17 | O71 | 1.610056 |
| Si17 | O94 | 1.591280 |
| Si18 | O70 | 1.628918 |
| Si18 | O62 | 1.627733 |
| Si18 | O58 | 1.621888 |
| Si18 | O69 | 1.609123 |
| Si19 | O55 | 1.639197 |
| Si19 | O78 | 1.630247 |
| Si19 | O89 | 1.610177 |
| Si19 | O92 | 1.607561 |
| Si20 | O83 | 1.632498 |
| Si20 | O59 | 1.623088 |
| Si20 | O76 | 1.616766 |
| Si20 | O81 | 1.608416 |
| Si21 | O85 | 1.647252 |
| Si21 | O86 | 1.637301 |
| Si21 | O84 | 1.608531 |
| Si21 | O65 | 1.599607 |
| Si22 | O80 | 1.654709 |
| Si22 | O88 | 1.619852 |
| Si22 | O36 | 1.612966 |
| Si22 | O87 | 1.609201 |
| Si23 | O82 | 1.636145 |
| Si23 | O89 | 1.632493 |
| Si23 | O28 | 1.625336 |
| Si23 | O77 | 1.600727 |
| Si24 | O60 | 1.637743 |
| Si24 | O92 | 1.626068 |
| Si24 | O90 | 1.620043 |
| Si24 | O85 | 1.602524 |
| Si25 | O93 | 1.638706 |
| Si25 | O79 | 1.632973 |
| Si25 | O76 | 1.632178 |
| Si25 | O56 | 1.591558 |
| Si26 | O91 | 1.644344 |
| Si26 | O88 | 1.629798 |
| Si26 | O66 | 1.617622 |
| Si26 | O93 | 1.596411 |
| O27 | H101 | 0.982669 |
| O30 | Cd100 | 2.309926 |
| O30 | Al97 | 1.773370 |
| O31 | H102 | 0.964568 |
| O32 | H103 | 0.973625 |
| O33 | H104 | 0.972617 |
| O37 | H105 | 0.985363 |
| O38 | H106 | 0.979638 |
| O40 | H107 | 0.963900 |
| O42 | H108 | 0.967436 |
| O45 | H109 | 0.980863 |
| O46 | H110 | 0.959754 |
| O47 | H111 | 0.956148 |
| O49 | H112 | 0.972436 |
| O50 | H113 | 0.972287 |
| O52 | H114 | 0.961729 |
| O53 | H115 | 0.980261 |
| O56 | Al97 | 1.712599 |
| O62 | Ag99 | 2.316310 |
| O62 | Al98 | 1.790831 |
| O65 | Al97 | 1.703796 |
| O67 | Al98 | 1.709589 |
| O73 | Al98 | 1.688502 |
| O74 | Al97 | 1.729255 |
| O77 | H116 | 0.983220 |
| O78 | H117 | 0.972225 |
| O79 | H118 | 0.974545 |
| O80 | H119 | 0.958874 |
| O81 | H120 | 0.966633 |
| O82 | H121 | 0.959209 |
| O83 | H122 | 0.959759 |
| O84 | H123 | 0.967752 |
| O86 | H124 | 0.969141 |
| O87 | H125 | 0.976734 |
| O90 | H126 | 0.974279 |
| O91 | H127 | 0.966708 |
| O94 | Al98 | 1.738188 |
| O95 | H128 | 0.979657 |
| Ag99 | Cd100 | 2.654898 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13598.17829884 | Eh |
| Nuclear Repulsion | 41630.77953235 | Eh |
| Electronic Energy | -55228.95783118 | Eh |
| One Electron Energy | -101820.87874694 | Eh |
| Two Electron Energy | 46591.92091576 | Eh |
| Potential Energy | -26939.32271298 | Eh |
| Kinetic Energy | 13341.14441414 | Eh |
| Virial Ratio | 2.01926625 | |
| Dispersion correction | -0.259515470 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 70.76130 | -73.93153 | -3.17023 |
| y | 74.79955 | -77.62718 | -2.82763 |
| z | 50.84965 | -47.49920 | 3.35045 |
| μ [Debye] | 13.75190 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -13598.17829884 | Eh |
| Nuclear Repulsion | 41630.77953235 | Eh |
| <S^2> | 0.751 | (expected value: 0.75) |
| Dispersion correction | -0.259515470 | Eh |
Report data
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