GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_o1_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303722 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoNiO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.635271 |
| Si1 | O48 | 1.633542 |
| Si1 | O40 | 1.605589 |
| Si1 | O73 | 1.602419 |
| Si2 | O42 | 1.633423 |
| Si2 | O39 | 1.627032 |
| Si2 | O58 | 1.618071 |
| Si2 | O49 | 1.609194 |
| Si3 | O36 | 1.624161 |
| Si3 | O35 | 1.623325 |
| Si3 | O54 | 1.620218 |
| Si3 | O37 | 1.612472 |
| Si4 | O31 | 1.638100 |
| Si4 | O43 | 1.626383 |
| Si4 | O75 | 1.622675 |
| Si4 | O41 | 1.590683 |
| Si5 | O72 | 1.626153 |
| Si5 | O45 | 1.619981 |
| Si5 | O29 | 1.619361 |
| Si5 | O51 | 1.618408 |
| Si6 | O71 | 1.629492 |
| Si6 | O34 | 1.627371 |
| Si6 | O35 | 1.619632 |
| Si6 | O95 | 1.615024 |
| Si7 | O32 | 1.631034 |
| Si7 | O64 | 1.625072 |
| Si7 | O96 | 1.615863 |
| Si7 | O44 | 1.614427 |
| Si8 | O41 | 1.640285 |
| Si8 | O33 | 1.628739 |
| Si8 | O39 | 1.622851 |
| Si8 | O67 | 1.593555 |
| Si9 | O69 | 1.637878 |
| Si9 | O53 | 1.622831 |
| Si9 | O44 | 1.617937 |
| Si9 | O48 | 1.607397 |
| Si10 | O47 | 1.652486 |
| Si10 | O43 | 1.621140 |
| Si10 | O34 | 1.615590 |
| Si10 | O50 | 1.606942 |
| Si11 | O51 | 1.622838 |
| Si11 | O68 | 1.622560 |
| Si11 | O38 | 1.619689 |
| Si11 | O28 | 1.617936 |
| Si12 | O52 | 1.639052 |
| Si12 | O96 | 1.631681 |
| Si12 | O29 | 1.623274 |
| Si12 | O27 | 1.602482 |
| Si13 | O63 | 1.620808 |
| Si13 | O55 | 1.614998 |
| Si13 | O68 | 1.614937 |
| Si13 | O57 | 1.613193 |
| Si14 | O61 | 1.628750 |
| Si14 | O66 | 1.613540 |
| Si14 | O54 | 1.612045 |
| Si14 | O74 | 1.600157 |
| Si15 | O59 | 1.624284 |
| Si15 | O30 | 1.621943 |
| Si15 | O57 | 1.617554 |
| Si15 | O60 | 1.611904 |
| Si16 | O70 | 1.623157 |
| Si16 | O64 | 1.615549 |
| Si16 | O63 | 1.612116 |
| Si16 | O72 | 1.611770 |
| Si17 | O94 | 1.621927 |
| Si17 | O75 | 1.615504 |
| Si17 | O71 | 1.613759 |
| Si17 | O61 | 1.613555 |
| Si18 | O62 | 1.641200 |
| Si18 | O58 | 1.619154 |
| Si18 | O70 | 1.608745 |
| Si18 | O69 | 1.607522 |
| Si19 | O78 | 1.632405 |
| Si19 | O55 | 1.626699 |
| Si19 | O89 | 1.618647 |
| Si19 | O92 | 1.609939 |
| Si20 | O83 | 1.634936 |
| Si20 | O76 | 1.628335 |
| Si20 | O59 | 1.614381 |
| Si20 | O81 | 1.611639 |
| Si21 | O86 | 1.637304 |
| Si21 | O85 | 1.635654 |
| Si21 | O84 | 1.608746 |
| Si21 | O65 | 1.598435 |
| Si22 | O80 | 1.652638 |
| Si22 | O88 | 1.618762 |
| Si22 | O36 | 1.615877 |
| Si22 | O87 | 1.606152 |
| Si23 | O82 | 1.640630 |
| Si23 | O89 | 1.628751 |
| Si23 | O28 | 1.624519 |
| Si23 | O77 | 1.602557 |
| Si24 | O60 | 1.632470 |
| Si24 | O90 | 1.625141 |
| Si24 | O92 | 1.623475 |
| Si24 | O85 | 1.606065 |
| Si25 | O93 | 1.646577 |
| Si25 | O79 | 1.631569 |
| Si25 | O76 | 1.623321 |
| Si25 | O56 | 1.588129 |
| Si26 | O91 | 1.640226 |
| Si26 | O88 | 1.629539 |
| Si26 | O66 | 1.622959 |
| Si26 | O93 | 1.586132 |
| O27 | H102 | 0.980110 |
| O30 | Ni100 | 2.102136 |
| O30 | Al97 | 1.763194 |
| O31 | H103 | 0.962505 |
| O32 | H104 | 0.973571 |
| O33 | H105 | 0.969324 |
| O37 | H106 | 0.981738 |
| O38 | H107 | 0.977997 |
| O40 | H108 | 0.963065 |
| O42 | H109 | 0.963140 |
| O45 | H110 | 0.978102 |
| O46 | H111 | 0.959916 |
| O47 | H112 | 0.958990 |
| O49 | H113 | 0.970470 |
| O50 | H114 | 0.976619 |
| O52 | H115 | 0.960277 |
| O53 | H116 | 0.976280 |
| O56 | Al97 | 1.705172 |
| O62 | Co99 | 1.967037 |
| O62 | Al98 | 1.772226 |
| O65 | Al97 | 1.683763 |
| O67 | Al98 | 1.696677 |
| O73 | Al98 | 1.677574 |
| O74 | Ni100 | 2.075832 |
| O74 | Al97 | 1.757898 |
| O77 | H117 | 0.980396 |
| O78 | H118 | 0.973357 |
| O79 | H119 | 0.969425 |
| O80 | H120 | 0.956569 |
| O81 | H121 | 0.970433 |
| O82 | H122 | 0.960114 |
| O83 | H123 | 0.962964 |
| O84 | H124 | 0.964230 |
| O86 | H125 | 0.960315 |
| O87 | H126 | 0.973358 |
| O90 | H127 | 0.976681 |
| O91 | H128 | 0.962731 |
| O94 | Co99 | 2.053813 |
| O94 | Al98 | 1.769968 |
| O95 | H129 | 0.985708 |
| Al97 | Ni100 | 2.641431 |
| Al98 | Co99 | 2.624835 |
| Co99 | Ni100 | 2.520027 |
| Co99 | O101 | 1.520714 |
| Ni100 | O101 | 1.620209 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16248.86236092 | Eh |
| Nuclear Repulsion | 44000.85164486 | Eh |
| Electronic Energy | -60249.71400578 | Eh |
| One Electron Energy | -110105.81711113 | Eh |
| Two Electron Energy | 49856.10310535 | Eh |
| Potential Energy | -32430.78195920 | Eh |
| Kinetic Energy | 16181.91959828 | Eh |
| Virial Ratio | 2.00413689 | |
| Dispersion correction | -0.256490764 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.96147 | -6.48935 | -2.52788 |
| y | -1.11275 | 0.28715 | -0.82560 |
| z | 8.93784 | -7.90092 | 1.03692 |
| μ [Debye] | 7.25504 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16248.86236092 | Eh |
| Nuclear Repulsion | 44000.85164486 | Eh |
| <S^2> | 1.628 | (expected value: 0.75) |
| Dispersion correction | -0.256490764 | Eh |
Report data
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