GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coga_ma2_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303755 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoGaO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.643973 |
| Si1 | O46 | 1.631242 |
| Si1 | O40 | 1.613257 |
| Si1 | O73 | 1.593561 |
| Si2 | O42 | 1.635968 |
| Si2 | O39 | 1.622676 |
| Si2 | O58 | 1.618151 |
| Si2 | O49 | 1.611115 |
| Si3 | O36 | 1.627187 |
| Si3 | O35 | 1.620569 |
| Si3 | O54 | 1.618148 |
| Si3 | O37 | 1.615536 |
| Si4 | O31 | 1.641563 |
| Si4 | O43 | 1.629834 |
| Si4 | O75 | 1.618522 |
| Si4 | O41 | 1.592105 |
| Si5 | O72 | 1.629712 |
| Si5 | O29 | 1.617758 |
| Si5 | O51 | 1.617388 |
| Si5 | O45 | 1.617133 |
| Si6 | O34 | 1.629178 |
| Si6 | O35 | 1.622664 |
| Si6 | O71 | 1.620550 |
| Si6 | O95 | 1.617685 |
| Si7 | O32 | 1.635939 |
| Si7 | O64 | 1.634596 |
| Si7 | O96 | 1.611658 |
| Si7 | O44 | 1.608103 |
| Si8 | O41 | 1.640144 |
| Si8 | O33 | 1.632725 |
| Si8 | O39 | 1.627227 |
| Si8 | O67 | 1.590809 |
| Si9 | O44 | 1.631898 |
| Si9 | O69 | 1.628167 |
| Si9 | O53 | 1.621954 |
| Si9 | O48 | 1.605585 |
| Si10 | O47 | 1.654433 |
| Si10 | O43 | 1.618885 |
| Si10 | O34 | 1.614325 |
| Si10 | O50 | 1.608882 |
| Si11 | O68 | 1.625069 |
| Si11 | O51 | 1.623309 |
| Si11 | O38 | 1.618005 |
| Si11 | O28 | 1.616558 |
| Si12 | O52 | 1.638287 |
| Si12 | O96 | 1.634159 |
| Si12 | O29 | 1.623499 |
| Si12 | O27 | 1.601400 |
| Si13 | O63 | 1.632875 |
| Si13 | O55 | 1.618059 |
| Si13 | O68 | 1.611324 |
| Si13 | O57 | 1.609754 |
| Si14 | O61 | 1.626498 |
| Si14 | O66 | 1.617183 |
| Si14 | O54 | 1.614728 |
| Si14 | O74 | 1.599478 |
| Si15 | O30 | 1.627122 |
| Si15 | O57 | 1.626241 |
| Si15 | O59 | 1.618709 |
| Si15 | O60 | 1.611196 |
| Si16 | O64 | 1.630846 |
| Si16 | O63 | 1.626462 |
| Si16 | O70 | 1.610298 |
| Si16 | O72 | 1.603158 |
| Si17 | O71 | 1.621022 |
| Si17 | O61 | 1.620796 |
| Si17 | O75 | 1.620699 |
| Si17 | O94 | 1.603766 |
| Si18 | O70 | 1.628322 |
| Si18 | O69 | 1.616602 |
| Si18 | O58 | 1.616217 |
| Si18 | O62 | 1.613295 |
| Si19 | O78 | 1.633971 |
| Si19 | O55 | 1.630791 |
| Si19 | O89 | 1.616447 |
| Si19 | O92 | 1.607050 |
| Si20 | O83 | 1.636206 |
| Si20 | O76 | 1.624687 |
| Si20 | O59 | 1.618067 |
| Si20 | O81 | 1.610992 |
| Si21 | O85 | 1.639656 |
| Si21 | O86 | 1.635364 |
| Si21 | O84 | 1.609703 |
| Si21 | O65 | 1.595988 |
| Si22 | O80 | 1.653457 |
| Si22 | O88 | 1.618889 |
| Si22 | O36 | 1.613486 |
| Si22 | O87 | 1.607935 |
| Si23 | O82 | 1.640494 |
| Si23 | O89 | 1.629543 |
| Si23 | O28 | 1.624930 |
| Si23 | O77 | 1.601547 |
| Si24 | O60 | 1.631220 |
| Si24 | O92 | 1.626841 |
| Si24 | O90 | 1.624351 |
| Si24 | O85 | 1.604297 |
| Si25 | O93 | 1.641310 |
| Si25 | O79 | 1.632230 |
| Si25 | O76 | 1.627839 |
| Si25 | O56 | 1.590248 |
| Si26 | O91 | 1.641762 |
| Si26 | O88 | 1.629716 |
| Si26 | O66 | 1.618058 |
| Si26 | O93 | 1.590976 |
| O27 | H107 | 0.982818 |
| O30 | Al97 | 1.778179 |
| O31 | H108 | 0.963163 |
| O32 | H109 | 0.972320 |
| O33 | H110 | 0.970667 |
| O37 | H111 | 0.981721 |
| O38 | H112 | 0.978444 |
| O40 | H113 | 0.966172 |
| O42 | H114 | 0.962209 |
| O45 | H115 | 0.977895 |
| O46 | H116 | 0.957542 |
| O47 | H117 | 0.958305 |
| O49 | H118 | 0.971025 |
| O50 | H119 | 0.976339 |
| O52 | H120 | 0.959789 |
| O53 | H121 | 0.976431 |
| O56 | Al97 | 1.703302 |
| O62 | Co99 | 2.024049 |
| O62 | Al98 | 1.769112 |
| O65 | Al97 | 1.688942 |
| O67 | Al98 | 1.701764 |
| O73 | Al98 | 1.695121 |
| O74 | Al97 | 1.748622 |
| O77 | H122 | 0.981298 |
| O78 | H123 | 0.972949 |
| O79 | H124 | 0.970259 |
| O80 | H125 | 0.957080 |
| O81 | H126 | 0.970790 |
| O82 | H127 | 0.960229 |
| O83 | H128 | 0.963812 |
| O84 | H129 | 0.964365 |
| O86 | H130 | 0.959960 |
| O87 | H131 | 0.973680 |
| O90 | H132 | 0.977438 |
| O91 | H133 | 0.964077 |
| O94 | Co99 | 2.121796 |
| O94 | Al98 | 1.760693 |
| O95 | H134 | 0.985465 |
| Al98 | Co99 | 2.553089 |
| Co99 | Ga100 | 2.366981 |
| Co99 | O101 | 2.042715 |
| O101 | C102 | 1.444734 |
| O101 | H104 | 0.969306 |
| C102 | H105 | 1.090275 |
| C102 | H103 | 1.090224 |
| C102 | H106 | 1.089480 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16705.74026792 | Eh |
| Nuclear Repulsion | 45121.23945207 | Eh |
| Electronic Energy | -61826.97972000 | Eh |
| One Electron Energy | -112988.62546523 | Eh |
| Two Electron Energy | 51161.64574523 | Eh |
| Potential Energy | -33342.75535747 | Eh |
| Kinetic Energy | 16637.01508955 | Eh |
| Virial Ratio | 2.00413086 | |
| Dispersion correction | -0.267437093 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.60865 | 2.35599 | -4.25266 |
| y | 2.42856 | -3.78712 | -1.35856 |
| z | 12.82722 | -9.88137 | 2.94585 |
| μ [Debye] | 13.59538 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16705.74026792 | Eh |
| Nuclear Repulsion | 45121.23945207 | Eh |
| <S^2> | 2.043 | (expected value: 2) |
| Dispersion correction | -0.267437093 | Eh |
Report data
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