GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_fa1_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303733 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoNiO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.637365 |
| Si1 | O46 | 1.637101 |
| Si1 | O40 | 1.608975 |
| Si1 | O73 | 1.596865 |
| Si2 | O42 | 1.636303 |
| Si2 | O39 | 1.627433 |
| Si2 | O58 | 1.616812 |
| Si2 | O49 | 1.611829 |
| Si3 | O36 | 1.625379 |
| Si3 | O35 | 1.623384 |
| Si3 | O54 | 1.620886 |
| Si3 | O37 | 1.616348 |
| Si4 | O31 | 1.640820 |
| Si4 | O43 | 1.629262 |
| Si4 | O75 | 1.624890 |
| Si4 | O41 | 1.587451 |
| Si5 | O72 | 1.626789 |
| Si5 | O51 | 1.621471 |
| Si5 | O45 | 1.619169 |
| Si5 | O29 | 1.616936 |
| Si6 | O34 | 1.622889 |
| Si6 | O71 | 1.622192 |
| Si6 | O35 | 1.620492 |
| Si6 | O95 | 1.614076 |
| Si7 | O64 | 1.631858 |
| Si7 | O32 | 1.631781 |
| Si7 | O96 | 1.618094 |
| Si7 | O44 | 1.608134 |
| Si8 | O41 | 1.647634 |
| Si8 | O33 | 1.632597 |
| Si8 | O39 | 1.624884 |
| Si8 | O67 | 1.587702 |
| Si9 | O69 | 1.632198 |
| Si9 | O44 | 1.626680 |
| Si9 | O53 | 1.625733 |
| Si9 | O48 | 1.604254 |
| Si10 | O47 | 1.652873 |
| Si10 | O43 | 1.618250 |
| Si10 | O34 | 1.614776 |
| Si10 | O50 | 1.606660 |
| Si11 | O68 | 1.627737 |
| Si11 | O51 | 1.619628 |
| Si11 | O38 | 1.619235 |
| Si11 | O28 | 1.617210 |
| Si12 | O52 | 1.640238 |
| Si12 | O96 | 1.629020 |
| Si12 | O29 | 1.625575 |
| Si12 | O27 | 1.602503 |
| Si13 | O63 | 1.633843 |
| Si13 | O57 | 1.616658 |
| Si13 | O55 | 1.610626 |
| Si13 | O68 | 1.609847 |
| Si14 | O61 | 1.639088 |
| Si14 | O54 | 1.616863 |
| Si14 | O66 | 1.616847 |
| Si14 | O74 | 1.597724 |
| Si15 | O57 | 1.631731 |
| Si15 | O59 | 1.625513 |
| Si15 | O30 | 1.614021 |
| Si15 | O60 | 1.608586 |
| Si16 | O63 | 1.634984 |
| Si16 | O70 | 1.612449 |
| Si16 | O64 | 1.611616 |
| Si16 | O72 | 1.611556 |
| Si17 | O61 | 1.637318 |
| Si17 | O75 | 1.614950 |
| Si17 | O71 | 1.609267 |
| Si17 | O94 | 1.600757 |
| Si18 | O58 | 1.623950 |
| Si18 | O70 | 1.623676 |
| Si18 | O62 | 1.621929 |
| Si18 | O69 | 1.610125 |
| Si19 | O55 | 1.631076 |
| Si19 | O78 | 1.630977 |
| Si19 | O89 | 1.616432 |
| Si19 | O92 | 1.607902 |
| Si20 | O83 | 1.635273 |
| Si20 | O76 | 1.625968 |
| Si20 | O59 | 1.616915 |
| Si20 | O81 | 1.612284 |
| Si21 | O85 | 1.638477 |
| Si21 | O86 | 1.637442 |
| Si21 | O84 | 1.610801 |
| Si21 | O65 | 1.597024 |
| Si22 | O80 | 1.653692 |
| Si22 | O88 | 1.618312 |
| Si22 | O36 | 1.615031 |
| Si22 | O87 | 1.607896 |
| Si23 | O82 | 1.639456 |
| Si23 | O89 | 1.629633 |
| Si23 | O28 | 1.624749 |
| Si23 | O77 | 1.601971 |
| Si24 | O60 | 1.632277 |
| Si24 | O92 | 1.624785 |
| Si24 | O90 | 1.624107 |
| Si24 | O85 | 1.604932 |
| Si25 | O93 | 1.645491 |
| Si25 | O79 | 1.632181 |
| Si25 | O76 | 1.625928 |
| Si25 | O56 | 1.587660 |
| Si26 | O91 | 1.641391 |
| Si26 | O88 | 1.629120 |
| Si26 | O66 | 1.623686 |
| Si26 | O93 | 1.589008 |
| O27 | H108 | 0.981840 |
| O30 | Al97 | 1.761666 |
| O31 | H109 | 0.963393 |
| O32 | H110 | 0.973758 |
| O33 | H111 | 0.972819 |
| O37 | H112 | 0.985266 |
| O38 | H113 | 0.978297 |
| O40 | H114 | 0.963247 |
| O42 | H115 | 0.965599 |
| O45 | H116 | 0.978209 |
| O46 | H117 | 0.960959 |
| O47 | H118 | 0.957418 |
| O49 | H119 | 0.971173 |
| O50 | H120 | 0.973749 |
| O52 | H121 | 0.960516 |
| O53 | H122 | 0.979494 |
| O56 | Al97 | 1.705406 |
| O62 | Co99 | 2.146251 |
| O62 | Al98 | 1.762570 |
| O65 | Al97 | 1.690832 |
| O67 | Al98 | 1.710742 |
| O73 | Al98 | 1.682796 |
| O74 | Ni100 | 2.115845 |
| O74 | Al97 | 1.749414 |
| O77 | H123 | 0.980615 |
| O78 | H124 | 0.972639 |
| O79 | H125 | 0.972041 |
| O80 | H126 | 0.958222 |
| O81 | H127 | 0.971254 |
| O82 | H128 | 0.960713 |
| O83 | H129 | 0.964664 |
| O84 | H130 | 0.965203 |
| O86 | H131 | 0.962857 |
| O87 | H132 | 0.976383 |
| O90 | H133 | 0.976710 |
| O91 | H134 | 0.963561 |
| O94 | Al98 | 1.752938 |
| O95 | H135 | 0.981622 |
| Al97 | Ni100 | 2.636808 |
| Co99 | Ni100 | 2.383459 |
| Co99 | O101 | 2.126242 |
| Ni100 | C103 | 1.887407 |
| Ni100 | O101 | 1.767238 |
| O101 | C103 | 1.303092 |
| O102 | H105 | 0.984011 |
| O102 | H107 | 0.967495 |
| C103 | H104 | 1.099009 |
| C103 | H106 | 1.095099 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16364.42960590 | Eh |
| Nuclear Repulsion | 45798.29640349 | Eh |
| Electronic Energy | -62162.72600938 | Eh |
| One Electron Energy | -113854.88949370 | Eh |
| Two Electron Energy | 51692.16348431 | Eh |
| Potential Energy | -32660.31923742 | Eh |
| Kinetic Energy | 16295.88963152 | Eh |
| Virial Ratio | 2.00420597 | |
| Dispersion correction | -0.270804390 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.07251 | -2.41141 | -2.48392 |
| y | -4.16764 | 2.30689 | -1.86076 |
| z | 9.01941 | -7.27007 | 1.74934 |
| μ [Debye] | 9.05553 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16364.4296059 | Eh |
| Nuclear Repulsion | 45798.29640349 | Eh |
| <S^2> | 3.761 | (expected value: 3.75) |
| Dispersion correction | -0.270804390 | Eh |
Report data
This HTML file
