GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_wto1_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303712 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CoNiO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.635145 |
| Si1 | O46 | 1.634568 |
| Si1 | O40 | 1.604870 |
| Si1 | O73 | 1.600613 |
| Si2 | O42 | 1.635173 |
| Si2 | O39 | 1.625641 |
| Si2 | O58 | 1.620596 |
| Si2 | O49 | 1.608790 |
| Si3 | O36 | 1.625506 |
| Si3 | O35 | 1.624614 |
| Si3 | O54 | 1.618065 |
| Si3 | O37 | 1.614472 |
| Si4 | O31 | 1.638640 |
| Si4 | O43 | 1.626797 |
| Si4 | O75 | 1.620344 |
| Si4 | O41 | 1.591897 |
| Si5 | O72 | 1.629999 |
| Si5 | O45 | 1.619607 |
| Si5 | O51 | 1.618916 |
| Si5 | O29 | 1.617785 |
| Si6 | O34 | 1.627517 |
| Si6 | O71 | 1.626340 |
| Si6 | O35 | 1.618822 |
| Si6 | O95 | 1.615715 |
| Si7 | O64 | 1.631235 |
| Si7 | O32 | 1.629788 |
| Si7 | O96 | 1.616325 |
| Si7 | O44 | 1.612591 |
| Si8 | O41 | 1.637594 |
| Si8 | O33 | 1.629642 |
| Si8 | O39 | 1.624585 |
| Si8 | O67 | 1.593298 |
| Si9 | O69 | 1.637662 |
| Si9 | O53 | 1.623634 |
| Si9 | O44 | 1.621189 |
| Si9 | O48 | 1.605606 |
| Si10 | O47 | 1.652519 |
| Si10 | O43 | 1.620877 |
| Si10 | O34 | 1.614168 |
| Si10 | O50 | 1.607312 |
| Si11 | O68 | 1.625934 |
| Si11 | O51 | 1.621706 |
| Si11 | O38 | 1.618602 |
| Si11 | O28 | 1.615983 |
| Si12 | O52 | 1.639288 |
| Si12 | O96 | 1.631543 |
| Si12 | O29 | 1.625434 |
| Si12 | O27 | 1.602261 |
| Si13 | O63 | 1.635073 |
| Si13 | O57 | 1.615360 |
| Si13 | O68 | 1.611825 |
| Si13 | O55 | 1.608813 |
| Si14 | O61 | 1.632686 |
| Si14 | O66 | 1.617987 |
| Si14 | O54 | 1.614761 |
| Si14 | O74 | 1.589998 |
| Si15 | O57 | 1.632170 |
| Si15 | O59 | 1.626655 |
| Si15 | O30 | 1.612070 |
| Si15 | O60 | 1.605913 |
| Si16 | O63 | 1.626233 |
| Si16 | O70 | 1.620783 |
| Si16 | O64 | 1.612504 |
| Si16 | O72 | 1.611566 |
| Si17 | O75 | 1.617037 |
| Si17 | O94 | 1.616826 |
| Si17 | O61 | 1.615091 |
| Si17 | O71 | 1.613891 |
| Si18 | O62 | 1.639002 |
| Si18 | O58 | 1.617872 |
| Si18 | O70 | 1.616215 |
| Si18 | O69 | 1.608013 |
| Si19 | O55 | 1.632863 |
| Si19 | O78 | 1.629879 |
| Si19 | O89 | 1.617983 |
| Si19 | O92 | 1.606479 |
| Si20 | O83 | 1.634673 |
| Si20 | O76 | 1.624125 |
| Si20 | O59 | 1.618704 |
| Si20 | O81 | 1.612982 |
| Si21 | O85 | 1.640822 |
| Si21 | O86 | 1.637591 |
| Si21 | O84 | 1.608060 |
| Si21 | O65 | 1.594360 |
| Si22 | O80 | 1.653738 |
| Si22 | O88 | 1.618402 |
| Si22 | O36 | 1.615209 |
| Si22 | O87 | 1.607412 |
| Si23 | O82 | 1.640017 |
| Si23 | O89 | 1.628393 |
| Si23 | O28 | 1.625975 |
| Si23 | O77 | 1.602072 |
| Si24 | O60 | 1.635952 |
| Si24 | O92 | 1.625726 |
| Si24 | O90 | 1.624894 |
| Si24 | O85 | 1.600972 |
| Si25 | O93 | 1.646228 |
| Si25 | O79 | 1.632954 |
| Si25 | O76 | 1.628804 |
| Si25 | O56 | 1.584458 |
| Si26 | O91 | 1.642478 |
| Si26 | O88 | 1.630919 |
| Si26 | O66 | 1.620934 |
| Si26 | O93 | 1.588501 |
| O27 | H105 | 0.982770 |
| O30 | Al97 | 1.759529 |
| O31 | H106 | 0.962250 |
| O32 | H107 | 0.973890 |
| O33 | H108 | 0.969319 |
| O37 | H109 | 0.983407 |
| O38 | H110 | 0.977283 |
| O40 | H111 | 0.962712 |
| O42 | H112 | 0.965181 |
| O45 | H113 | 0.979030 |
| O46 | H114 | 0.958189 |
| O47 | H115 | 0.958538 |
| O49 | H116 | 0.970709 |
| O50 | H117 | 0.975226 |
| O52 | H118 | 0.961133 |
| O53 | H119 | 0.979126 |
| O56 | Al97 | 1.714244 |
| O62 | Co99 | 1.942651 |
| O62 | Al98 | 1.779719 |
| O65 | Al97 | 1.686424 |
| O67 | Al98 | 1.694219 |
| O73 | Al98 | 1.677572 |
| O74 | Al97 | 1.741421 |
| O77 | H120 | 0.980735 |
| O78 | H121 | 0.972276 |
| O79 | H122 | 0.971823 |
| O80 | H123 | 0.957030 |
| O81 | H124 | 0.970538 |
| O82 | H125 | 0.960212 |
| O83 | H126 | 0.964010 |
| O84 | H127 | 0.964200 |
| O86 | H128 | 0.959801 |
| O87 | H129 | 0.974335 |
| O90 | H130 | 0.976057 |
| O91 | H131 | 0.963380 |
| O94 | Co99 | 2.071181 |
| O94 | Al98 | 1.757875 |
| O95 | H132 | 0.985226 |
| Al98 | Co99 | 2.582960 |
| Co99 | Ni100 | 2.472472 |
| Co99 | O104 | 1.521506 |
| Ni100 | O104 | 1.671568 |
| O101 | H103 | 0.974506 |
| O101 | H102 | 0.966367 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16325.16664998 | Eh |
| Nuclear Repulsion | 45010.36852569 | Eh |
| Electronic Energy | -61335.53517567 | Eh |
| One Electron Energy | -112226.90142338 | Eh |
| Two Electron Energy | 50891.36624771 | Eh |
| Potential Energy | -32582.86046539 | Eh |
| Kinetic Energy | 16257.69381541 | Eh |
| Virial Ratio | 2.00415021 | |
| Dispersion correction | -0.264971585 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.17772 | -8.90113 | -2.72341 |
| y | -2.31809 | 1.10086 | -1.21723 |
| z | 11.99339 | -9.61380 | 2.37959 |
| μ [Debye] | 9.69923 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16325.16664998 | Eh |
| Nuclear Repulsion | 45010.36852569 | Eh |
| <S^2> | 2.1 | (expected value: 0.75) |
| Dispersion correction | -0.264971585 | Eh |
Report data
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