GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS como_ba_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303743 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoMoO70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.642127 |
| Si1 | O46 | 1.637740 |
| Si1 | O40 | 1.610371 |
| Si1 | O73 | 1.592581 |
| Si2 | O42 | 1.636886 |
| Si2 | O39 | 1.624619 |
| Si2 | O58 | 1.614761 |
| Si2 | O49 | 1.613132 |
| Si3 | O36 | 1.629090 |
| Si3 | O54 | 1.624003 |
| Si3 | O37 | 1.616069 |
| Si3 | O35 | 1.615497 |
| Si4 | O31 | 1.644337 |
| Si4 | O43 | 1.632978 |
| Si4 | O75 | 1.617417 |
| Si4 | O41 | 1.588948 |
| Si5 | O51 | 1.626371 |
| Si5 | O72 | 1.621074 |
| Si5 | O45 | 1.617182 |
| Si5 | O29 | 1.614157 |
| Si6 | O35 | 1.628409 |
| Si6 | O34 | 1.625979 |
| Si6 | O95 | 1.615390 |
| Si6 | O71 | 1.613245 |
| Si7 | O32 | 1.632192 |
| Si7 | O64 | 1.631297 |
| Si7 | O96 | 1.619222 |
| Si7 | O44 | 1.603544 |
| Si8 | O41 | 1.648149 |
| Si8 | O33 | 1.633564 |
| Si8 | O39 | 1.628536 |
| Si8 | O67 | 1.585861 |
| Si9 | O44 | 1.629972 |
| Si9 | O69 | 1.628225 |
| Si9 | O53 | 1.625363 |
| Si9 | O48 | 1.603072 |
| Si10 | O47 | 1.655407 |
| Si10 | O43 | 1.616674 |
| Si10 | O34 | 1.614913 |
| Si10 | O50 | 1.608083 |
| Si11 | O68 | 1.639280 |
| Si11 | O38 | 1.620121 |
| Si11 | O28 | 1.618966 |
| Si11 | O51 | 1.614334 |
| Si12 | O52 | 1.640442 |
| Si12 | O29 | 1.626932 |
| Si12 | O96 | 1.626776 |
| Si12 | O27 | 1.601438 |
| Si13 | O57 | 1.635019 |
| Si13 | O55 | 1.616717 |
| Si13 | O63 | 1.613801 |
| Si13 | O68 | 1.608037 |
| Si14 | O66 | 1.619594 |
| Si14 | O54 | 1.611410 |
| Si14 | O74 | 1.608750 |
| Si14 | O61 | 1.607721 |
| Si15 | O30 | 1.640678 |
| Si15 | O57 | 1.622341 |
| Si15 | O59 | 1.614995 |
| Si15 | O60 | 1.604750 |
| Si16 | O63 | 1.636654 |
| Si16 | O64 | 1.613298 |
| Si16 | O72 | 1.611785 |
| Si16 | O70 | 1.602548 |
| Si17 | O61 | 1.632324 |
| Si17 | O71 | 1.620562 |
| Si17 | O75 | 1.619622 |
| Si17 | O94 | 1.583174 |
| Si18 | O70 | 1.630577 |
| Si18 | O58 | 1.621588 |
| Si18 | O69 | 1.614701 |
| Si18 | O62 | 1.607329 |
| Si19 | O55 | 1.629997 |
| Si19 | O78 | 1.627575 |
| Si19 | O92 | 1.614252 |
| Si19 | O89 | 1.611697 |
| Si20 | O83 | 1.632867 |
| Si20 | O59 | 1.627723 |
| Si20 | O76 | 1.620744 |
| Si20 | O81 | 1.606791 |
| Si21 | O85 | 1.638130 |
| Si21 | O86 | 1.635917 |
| Si21 | O65 | 1.604089 |
| Si21 | O84 | 1.603186 |
| Si22 | O80 | 1.651187 |
| Si22 | O88 | 1.622947 |
| Si22 | O36 | 1.611988 |
| Si22 | O87 | 1.607105 |
| Si23 | O82 | 1.637557 |
| Si23 | O89 | 1.633826 |
| Si23 | O28 | 1.624652 |
| Si23 | O77 | 1.601322 |
| Si24 | O60 | 1.643310 |
| Si24 | O90 | 1.619065 |
| Si24 | O92 | 1.615875 |
| Si24 | O85 | 1.604344 |
| Si25 | O93 | 1.634786 |
| Si25 | O76 | 1.630750 |
| Si25 | O79 | 1.627587 |
| Si25 | O56 | 1.595384 |
| Si26 | O91 | 1.639505 |
| Si26 | O88 | 1.624980 |
| Si26 | O66 | 1.615513 |
| Si26 | O93 | 1.595672 |
| O27 | H101 | 0.980246 |
| O30 | Mo100 | 2.069060 |
| O30 | Al97 | 1.778125 |
| O31 | H102 | 0.964722 |
| O32 | H103 | 0.972575 |
| O33 | H104 | 0.971871 |
| O37 | H105 | 0.984058 |
| O38 | H106 | 0.981610 |
| O40 | H107 | 0.964763 |
| O42 | H108 | 0.962946 |
| O45 | H109 | 0.976944 |
| O46 | H110 | 0.961117 |
| O47 | H111 | 0.956887 |
| O49 | H112 | 0.970944 |
| O50 | H113 | 0.974215 |
| O52 | H114 | 0.959164 |
| O53 | H115 | 0.975844 |
| O56 | Al97 | 1.707061 |
| O62 | Al98 | 1.759405 |
| O65 | Al97 | 1.688557 |
| O67 | Al98 | 1.718935 |
| O73 | Al98 | 1.696103 |
| O74 | Al97 | 1.726236 |
| O77 | H116 | 0.981488 |
| O78 | H117 | 0.972414 |
| O79 | H118 | 0.968330 |
| O80 | H119 | 0.957735 |
| O81 | H120 | 0.969595 |
| O82 | H121 | 0.962182 |
| O83 | H122 | 0.964447 |
| O84 | H123 | 0.963573 |
| O86 | H124 | 0.966903 |
| O87 | H125 | 0.972057 |
| O90 | H126 | 0.975860 |
| O91 | H127 | 0.964178 |
| O94 | Al98 | 1.744997 |
| O95 | H128 | 0.982891 |
| Co99 | Mo100 | 2.212888 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14733.99935824 | Eh |
| Nuclear Repulsion | 41795.90036474 | Eh |
| Electronic Energy | -56529.89972298 | Eh |
| One Electron Energy | -103623.62133681 | Eh |
| Two Electron Energy | 47093.72161384 | Eh |
| Potential Energy | -29358.84331265 | Eh |
| Kinetic Energy | 14624.84395441 | Eh |
| Virial Ratio | 2.00746370 | |
| Dispersion correction | -0.260156920 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.69604 | 0.23584 | -2.46021 |
| y | 76.13472 | -79.09479 | -2.96007 |
| z | 34.61992 | -32.16726 | 2.45266 |
| μ [Debye] | 11.60079 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14733.99935824 | Eh |
| Nuclear Repulsion | 41795.90036474 | Eh |
| <S^2> | 5.149 | (expected value: 3.75) |
| Dispersion correction | -0.260156920 | Eh |
Report data
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