GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_ma2o2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303695 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO73Si26Sn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.643423 |
| Si1 | O46 | 1.634690 |
| Si1 | O40 | 1.607334 |
| Si1 | O73 | 1.596490 |
| Si2 | O39 | 1.631465 |
| Si2 | O42 | 1.630052 |
| Si2 | O58 | 1.622452 |
| Si2 | O49 | 1.606134 |
| Si3 | O36 | 1.625433 |
| Si3 | O35 | 1.619208 |
| Si3 | O54 | 1.615803 |
| Si3 | O37 | 1.612716 |
| Si4 | O31 | 1.639687 |
| Si4 | O43 | 1.633102 |
| Si4 | O75 | 1.613353 |
| Si4 | O41 | 1.598838 |
| Si5 | O72 | 1.631274 |
| Si5 | O51 | 1.618137 |
| Si5 | O45 | 1.616954 |
| Si5 | O29 | 1.616292 |
| Si6 | O34 | 1.627282 |
| Si6 | O35 | 1.624682 |
| Si6 | O71 | 1.619526 |
| Si6 | O95 | 1.615957 |
| Si7 | O64 | 1.633476 |
| Si7 | O32 | 1.628015 |
| Si7 | O96 | 1.613218 |
| Si7 | O44 | 1.606995 |
| Si8 | O39 | 1.645106 |
| Si8 | O41 | 1.635561 |
| Si8 | O33 | 1.630601 |
| Si8 | O67 | 1.588751 |
| Si9 | O69 | 1.640811 |
| Si9 | O44 | 1.621179 |
| Si9 | O53 | 1.620843 |
| Si9 | O48 | 1.599623 |
| Si10 | O47 | 1.654107 |
| Si10 | O43 | 1.620961 |
| Si10 | O34 | 1.613909 |
| Si10 | O50 | 1.608240 |
| Si11 | O68 | 1.630158 |
| Si11 | O51 | 1.622170 |
| Si11 | O38 | 1.618716 |
| Si11 | O28 | 1.616959 |
| Si12 | O52 | 1.638051 |
| Si12 | O96 | 1.630408 |
| Si12 | O29 | 1.625044 |
| Si12 | O27 | 1.600216 |
| Si13 | O63 | 1.638193 |
| Si13 | O57 | 1.616123 |
| Si13 | O55 | 1.613873 |
| Si13 | O68 | 1.611062 |
| Si14 | O66 | 1.637086 |
| Si14 | O61 | 1.635032 |
| Si14 | O54 | 1.602651 |
| Si14 | O74 | 1.584205 |
| Si15 | O57 | 1.633709 |
| Si15 | O59 | 1.626420 |
| Si15 | O30 | 1.620645 |
| Si15 | O60 | 1.603603 |
| Si16 | O63 | 1.629268 |
| Si16 | O70 | 1.619292 |
| Si16 | O64 | 1.612659 |
| Si16 | O72 | 1.604166 |
| Si17 | O61 | 1.625539 |
| Si17 | O75 | 1.624936 |
| Si17 | O71 | 1.616719 |
| Si17 | O94 | 1.594407 |
| Si18 | O62 | 1.633815 |
| Si18 | O58 | 1.627503 |
| Si18 | O70 | 1.617103 |
| Si18 | O69 | 1.600246 |
| Si19 | O55 | 1.634687 |
| Si19 | O78 | 1.631060 |
| Si19 | O89 | 1.615793 |
| Si19 | O92 | 1.607088 |
| Si20 | O83 | 1.634104 |
| Si20 | O76 | 1.624078 |
| Si20 | O59 | 1.617801 |
| Si20 | O81 | 1.613319 |
| Si21 | O85 | 1.641835 |
| Si21 | O86 | 1.635670 |
| Si21 | O84 | 1.607753 |
| Si21 | O65 | 1.591690 |
| Si22 | O80 | 1.650660 |
| Si22 | O88 | 1.619489 |
| Si22 | O36 | 1.612400 |
| Si22 | O87 | 1.607380 |
| Si23 | O82 | 1.639960 |
| Si23 | O89 | 1.629171 |
| Si23 | O28 | 1.626853 |
| Si23 | O77 | 1.601680 |
| Si24 | O60 | 1.637266 |
| Si24 | O92 | 1.627295 |
| Si24 | O90 | 1.623964 |
| Si24 | O85 | 1.599891 |
| Si25 | O93 | 1.645641 |
| Si25 | O79 | 1.632337 |
| Si25 | O76 | 1.632088 |
| Si25 | O56 | 1.584210 |
| Si26 | O91 | 1.644469 |
| Si26 | O88 | 1.625566 |
| Si26 | O66 | 1.621490 |
| Si26 | O93 | 1.592789 |
| O27 | H109 | 0.978439 |
| O30 | Al97 | 1.777348 |
| O31 | H110 | 0.965613 |
| O32 | H111 | 0.969740 |
| O33 | H112 | 0.977614 |
| O37 | H113 | 0.979193 |
| O38 | H114 | 0.979429 |
| O40 | H115 | 0.964433 |
| O42 | H116 | 0.961988 |
| O45 | H117 | 0.977385 |
| O46 | H118 | 0.962030 |
| O47 | H119 | 0.958768 |
| O49 | H120 | 0.972290 |
| O50 | H121 | 0.973824 |
| O52 | H122 | 0.960194 |
| O53 | H123 | 0.972899 |
| O56 | Al97 | 1.724505 |
| O62 | Co99 | 1.920417 |
| O62 | Al98 | 1.781835 |
| O65 | Al97 | 1.677984 |
| O67 | Al98 | 1.733319 |
| O73 | Al98 | 1.680004 |
| O74 | Al97 | 1.740340 |
| O77 | H124 | 0.982636 |
| O78 | H125 | 0.974267 |
| O79 | H126 | 0.971746 |
| O80 | H127 | 0.954557 |
| O81 | H128 | 0.971026 |
| O82 | H129 | 0.961457 |
| O83 | H130 | 0.965673 |
| O84 | H131 | 0.963359 |
| O86 | H132 | 0.958761 |
| O87 | H133 | 0.973456 |
| O90 | H134 | 0.977907 |
| O91 | H135 | 0.964970 |
| O94 | Al98 | 1.737219 |
| O95 | H136 | 0.983758 |
| Al98 | Co99 | 2.674324 |
| Co99 | O107 | 2.054666 |
| Co99 | O108 | 1.781523 |
| O101 | C102 | 1.438562 |
| O101 | H104 | 0.979649 |
| C102 | H106 | 1.097267 |
| C102 | H105 | 1.096501 |
| C102 | H103 | 1.093229 |
| O107 | O108 | 1.446281 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15145.83288371 | Eh |
| Nuclear Repulsion | 45780.87888275 | Eh |
| Electronic Energy | -60926.71176647 | Eh |
| One Electron Energy | -112202.79801467 | Eh |
| Two Electron Energy | 51276.08624821 | Eh |
| Potential Energy | -30093.17763152 | Eh |
| Kinetic Energy | 14947.34474780 | Eh |
| Virial Ratio | 2.01327916 | |
| Dispersion correction | -0.281823624 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -147.24650 | 144.03229 | -3.21421 |
| y | -9.41796 | 8.70269 | -0.71527 |
| z | 23.88966 | -20.57891 | 3.31075 |
| μ [Debye] | 11.86881 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15145.83288371 | Eh |
| Nuclear Repulsion | 45780.87888275 | Eh |
| <S^2> | 3.756 | (expected value: 3.75) |
| Dispersion correction | -0.281823624 | Eh |
Report data
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