GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_rc2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303715 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoNiO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.635776 |
| Si1 | O48 | 1.633258 |
| Si1 | O40 | 1.605841 |
| Si1 | O73 | 1.603416 |
| Si2 | O42 | 1.633098 |
| Si2 | O39 | 1.628403 |
| Si2 | O58 | 1.616830 |
| Si2 | O49 | 1.608982 |
| Si3 | O35 | 1.622297 |
| Si3 | O36 | 1.621515 |
| Si3 | O54 | 1.620909 |
| Si3 | O37 | 1.611405 |
| Si4 | O31 | 1.637925 |
| Si4 | O43 | 1.626611 |
| Si4 | O75 | 1.626118 |
| Si4 | O41 | 1.588689 |
| Si5 | O72 | 1.623646 |
| Si5 | O29 | 1.619581 |
| Si5 | O45 | 1.619473 |
| Si5 | O51 | 1.618298 |
| Si6 | O71 | 1.631513 |
| Si6 | O34 | 1.625481 |
| Si6 | O35 | 1.620471 |
| Si6 | O95 | 1.614869 |
| Si7 | O32 | 1.631656 |
| Si7 | O64 | 1.623690 |
| Si7 | O96 | 1.616014 |
| Si7 | O44 | 1.615488 |
| Si8 | O41 | 1.643899 |
| Si8 | O33 | 1.629229 |
| Si8 | O39 | 1.622199 |
| Si8 | O67 | 1.592307 |
| Si9 | O69 | 1.639199 |
| Si9 | O53 | 1.622658 |
| Si9 | O44 | 1.617380 |
| Si9 | O48 | 1.606940 |
| Si10 | O47 | 1.652601 |
| Si10 | O43 | 1.620722 |
| Si10 | O34 | 1.616359 |
| Si10 | O50 | 1.606334 |
| Si11 | O51 | 1.623163 |
| Si11 | O68 | 1.620237 |
| Si11 | O38 | 1.619576 |
| Si11 | O28 | 1.618740 |
| Si12 | O52 | 1.638785 |
| Si12 | O96 | 1.631932 |
| Si12 | O29 | 1.622435 |
| Si12 | O27 | 1.602684 |
| Si13 | O55 | 1.616426 |
| Si13 | O68 | 1.616337 |
| Si13 | O63 | 1.615058 |
| Si13 | O57 | 1.613920 |
| Si14 | O61 | 1.638353 |
| Si14 | O66 | 1.610925 |
| Si14 | O54 | 1.607416 |
| Si14 | O74 | 1.598384 |
| Si15 | O59 | 1.626962 |
| Si15 | O30 | 1.625240 |
| Si15 | O60 | 1.612957 |
| Si15 | O57 | 1.612847 |
| Si16 | O70 | 1.623943 |
| Si16 | O64 | 1.616513 |
| Si16 | O72 | 1.611952 |
| Si16 | O63 | 1.606265 |
| Si17 | O61 | 1.623707 |
| Si17 | O94 | 1.618083 |
| Si17 | O75 | 1.614772 |
| Si17 | O71 | 1.612396 |
| Si18 | O62 | 1.644871 |
| Si18 | O58 | 1.619957 |
| Si18 | O69 | 1.606485 |
| Si18 | O70 | 1.604669 |
| Si19 | O78 | 1.633636 |
| Si19 | O55 | 1.625249 |
| Si19 | O89 | 1.618835 |
| Si19 | O92 | 1.611494 |
| Si20 | O83 | 1.635411 |
| Si20 | O76 | 1.630851 |
| Si20 | O59 | 1.612564 |
| Si20 | O81 | 1.611800 |
| Si21 | O86 | 1.637479 |
| Si21 | O85 | 1.634251 |
| Si21 | O84 | 1.608163 |
| Si21 | O65 | 1.598636 |
| Si22 | O80 | 1.652004 |
| Si22 | O88 | 1.618151 |
| Si22 | O36 | 1.616042 |
| Si22 | O87 | 1.605142 |
| Si23 | O82 | 1.640567 |
| Si23 | O89 | 1.629254 |
| Si23 | O28 | 1.623796 |
| Si23 | O77 | 1.603049 |
| Si24 | O60 | 1.632225 |
| Si24 | O90 | 1.625747 |
| Si24 | O92 | 1.623429 |
| Si24 | O85 | 1.607056 |
| Si25 | O93 | 1.649893 |
| Si25 | O79 | 1.631536 |
| Si25 | O76 | 1.621661 |
| Si25 | O56 | 1.587404 |
| Si26 | O91 | 1.639215 |
| Si26 | O88 | 1.629075 |
| Si26 | O66 | 1.625275 |
| Si26 | O93 | 1.583934 |
| O27 | H107 | 0.978981 |
| O30 | Ni100 | 2.120481 |
| O30 | Al97 | 1.762124 |
| O31 | H108 | 0.962252 |
| O32 | H109 | 0.973377 |
| O33 | H110 | 0.971372 |
| O37 | H111 | 0.980505 |
| O38 | H112 | 0.976960 |
| O40 | H113 | 0.962235 |
| O42 | H114 | 0.962544 |
| O45 | H115 | 0.976547 |
| O46 | H116 | 0.960810 |
| O47 | H117 | 0.959335 |
| O49 | H118 | 0.970888 |
| O50 | H119 | 0.976652 |
| O52 | H120 | 0.959509 |
| O53 | H121 | 0.975241 |
| O56 | Al97 | 1.708786 |
| O62 | Co99 | 1.941746 |
| O62 | Al98 | 1.769201 |
| O65 | Al97 | 1.680202 |
| O67 | Al98 | 1.701347 |
| O73 | Al98 | 1.676108 |
| O74 | Ni100 | 2.044647 |
| O74 | Al97 | 1.761286 |
| O77 | H122 | 0.979930 |
| O78 | H123 | 0.974225 |
| O79 | H124 | 0.970371 |
| O80 | H125 | 0.956259 |
| O81 | H126 | 0.971252 |
| O82 | H127 | 0.959625 |
| O83 | H128 | 0.963755 |
| O84 | H129 | 0.962575 |
| O86 | H130 | 0.960281 |
| O87 | H131 | 0.972333 |
| O90 | H132 | 0.977306 |
| O91 | H133 | 0.962331 |
| O94 | Co99 | 2.066688 |
| O94 | Al98 | 1.773268 |
| O95 | H134 | 0.986909 |
| Al97 | Ni100 | 2.676719 |
| Al98 | Co99 | 2.664867 |
| Co99 | Ni100 | 2.412235 |
| Co99 | O101 | 1.569253 |
| Ni100 | O101 | 1.693827 |
| C102 | H105 | 1.081877 |
| C102 | H104 | 1.081816 |
| C102 | H103 | 1.081652 |
| C102 | H106 | 1.080871 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16289.29564569 | Eh |
| Nuclear Repulsion | 44789.28346410 | Eh |
| Electronic Energy | -61078.57910979 | Eh |
| One Electron Energy | -111732.86721491 | Eh |
| Two Electron Energy | 50654.28810512 | Eh |
| Potential Energy | -32510.85141585 | Eh |
| Kinetic Energy | 16221.55577017 | Eh |
| Virial Ratio | 2.00417592 | |
| Dispersion correction | -0.259928221 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.42670 | 13.00934 | -2.41736 |
| y | -12.67659 | 12.27002 | -0.40658 |
| z | 7.73190 | -7.10178 | 0.63011 |
| μ [Debye] | 6.43329 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16289.29564569 | Eh |
| Nuclear Repulsion | 44789.2834641 | Eh |
| <S^2> | 3.899 | (expected value: 3.75) |
| Dispersion correction | -0.259928221 | Eh |
Report data
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