GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_ba_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303738 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoNiO70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.645438 |
| Si1 | O46 | 1.636354 |
| Si1 | O40 | 1.605183 |
| Si1 | O73 | 1.599273 |
| Si2 | O42 | 1.635063 |
| Si2 | O58 | 1.628714 |
| Si2 | O39 | 1.622453 |
| Si2 | O49 | 1.608492 |
| Si3 | O36 | 1.625175 |
| Si3 | O35 | 1.621620 |
| Si3 | O37 | 1.615072 |
| Si3 | O54 | 1.614998 |
| Si4 | O31 | 1.645072 |
| Si4 | O43 | 1.629526 |
| Si4 | O75 | 1.616258 |
| Si4 | O41 | 1.595414 |
| Si5 | O72 | 1.627227 |
| Si5 | O51 | 1.616880 |
| Si5 | O45 | 1.616467 |
| Si5 | O29 | 1.615604 |
| Si6 | O34 | 1.626541 |
| Si6 | O35 | 1.622635 |
| Si6 | O95 | 1.615420 |
| Si6 | O71 | 1.614022 |
| Si7 | O32 | 1.630238 |
| Si7 | O64 | 1.628497 |
| Si7 | O96 | 1.614226 |
| Si7 | O44 | 1.612365 |
| Si8 | O41 | 1.639965 |
| Si8 | O39 | 1.634705 |
| Si8 | O33 | 1.631761 |
| Si8 | O67 | 1.591470 |
| Si9 | O69 | 1.645847 |
| Si9 | O53 | 1.621917 |
| Si9 | O44 | 1.619781 |
| Si9 | O48 | 1.601927 |
| Si10 | O47 | 1.653079 |
| Si10 | O43 | 1.619963 |
| Si10 | O34 | 1.612037 |
| Si10 | O50 | 1.607966 |
| Si11 | O68 | 1.624913 |
| Si11 | O51 | 1.623531 |
| Si11 | O38 | 1.618413 |
| Si11 | O28 | 1.615739 |
| Si12 | O52 | 1.637335 |
| Si12 | O96 | 1.631438 |
| Si12 | O29 | 1.623069 |
| Si12 | O27 | 1.600517 |
| Si13 | O63 | 1.629733 |
| Si13 | O55 | 1.614992 |
| Si13 | O68 | 1.611980 |
| Si13 | O57 | 1.611762 |
| Si14 | O61 | 1.637375 |
| Si14 | O66 | 1.621703 |
| Si14 | O54 | 1.611192 |
| Si14 | O74 | 1.588353 |
| Si15 | O59 | 1.625544 |
| Si15 | O30 | 1.624719 |
| Si15 | O57 | 1.624601 |
| Si15 | O60 | 1.609801 |
| Si16 | O70 | 1.625146 |
| Si16 | O63 | 1.619304 |
| Si16 | O64 | 1.613668 |
| Si16 | O72 | 1.603970 |
| Si17 | O61 | 1.632950 |
| Si17 | O75 | 1.624618 |
| Si17 | O71 | 1.613374 |
| Si17 | O94 | 1.582850 |
| Si18 | O62 | 1.674652 |
| Si18 | O70 | 1.614231 |
| Si18 | O58 | 1.612765 |
| Si18 | O69 | 1.599539 |
| Si19 | O78 | 1.633211 |
| Si19 | O55 | 1.630856 |
| Si19 | O89 | 1.618419 |
| Si19 | O92 | 1.608338 |
| Si20 | O83 | 1.637718 |
| Si20 | O76 | 1.626178 |
| Si20 | O59 | 1.617305 |
| Si20 | O81 | 1.612604 |
| Si21 | O85 | 1.641687 |
| Si21 | O86 | 1.638066 |
| Si21 | O84 | 1.608520 |
| Si21 | O65 | 1.594623 |
| Si22 | O80 | 1.653525 |
| Si22 | O88 | 1.617668 |
| Si22 | O36 | 1.611933 |
| Si22 | O87 | 1.607302 |
| Si23 | O82 | 1.640120 |
| Si23 | O89 | 1.628389 |
| Si23 | O28 | 1.625772 |
| Si23 | O77 | 1.601832 |
| Si24 | O60 | 1.632152 |
| Si24 | O92 | 1.627800 |
| Si24 | O90 | 1.626283 |
| Si24 | O85 | 1.603752 |
| Si25 | O93 | 1.645770 |
| Si25 | O79 | 1.632148 |
| Si25 | O76 | 1.628411 |
| Si25 | O56 | 1.585953 |
| Si26 | O91 | 1.643280 |
| Si26 | O88 | 1.629078 |
| Si26 | O66 | 1.616794 |
| Si26 | O93 | 1.589949 |
| O27 | H101 | 0.977056 |
| O30 | Ni100 | 2.142517 |
| O30 | Al97 | 1.779397 |
| O31 | H102 | 0.965734 |
| O32 | H103 | 0.974115 |
| O33 | H104 | 0.976881 |
| O37 | H105 | 0.980039 |
| O38 | H106 | 0.977089 |
| O40 | H107 | 0.964848 |
| O42 | H108 | 0.967569 |
| O45 | H109 | 0.974193 |
| O46 | H110 | 0.963275 |
| O47 | H111 | 0.956564 |
| O49 | H112 | 0.972143 |
| O50 | H113 | 0.972824 |
| O52 | H114 | 0.959009 |
| O53 | H115 | 0.978141 |
| O56 | Al97 | 1.717612 |
| O62 | Al98 | 1.845618 |
| O62 | Co99 | 1.797651 |
| O65 | Al97 | 1.691009 |
| O67 | Al98 | 1.712746 |
| O73 | Al98 | 1.687189 |
| O74 | Al97 | 1.740806 |
| O77 | H116 | 0.980280 |
| O78 | H117 | 0.975337 |
| O79 | H118 | 0.973470 |
| O80 | H119 | 0.956842 |
| O81 | H120 | 0.972217 |
| O82 | H121 | 0.960426 |
| O83 | H122 | 0.967792 |
| O84 | H123 | 0.964813 |
| O86 | H124 | 0.962704 |
| O87 | H125 | 0.971395 |
| O90 | H126 | 0.980865 |
| O91 | H127 | 0.963682 |
| O94 | Al98 | 1.719807 |
| O95 | H128 | 0.981172 |
| Co99 | Ni100 | 1.978520 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16173.67897948 | Eh |
| Nuclear Repulsion | 43272.31267270 | Eh |
| Electronic Energy | -59445.99165217 | Eh |
| One Electron Energy | -108549.19733827 | Eh |
| Two Electron Energy | 49103.20568610 | Eh |
| Potential Energy | -32280.51818941 | Eh |
| Kinetic Energy | 16106.83920993 | Eh |
| Virial Ratio | 2.00414978 | |
| Dispersion correction | -0.254891522 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.09090 | -3.94680 | -2.85590 |
| y | -1.92973 | 0.66233 | -1.26741 |
| z | 5.58324 | -3.16384 | 2.41940 |
| μ [Debye] | 10.04443 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16173.67897948 | Eh |
| Nuclear Repulsion | 43272.3126727 | Eh |
| <S^2> | 2.029 | (expected value: 0.75) |
| Dispersion correction | -0.254891522 | Eh |
Report data
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