GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS corh_ba_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303707 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoO70RhSi26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.645239 |
| Si1 | O46 | 1.635072 |
| Si1 | O40 | 1.605723 |
| Si1 | O73 | 1.598295 |
| Si2 | O42 | 1.634154 |
| Si2 | O58 | 1.627527 |
| Si2 | O39 | 1.620462 |
| Si2 | O49 | 1.607762 |
| Si3 | O36 | 1.624842 |
| Si3 | O35 | 1.621869 |
| Si3 | O54 | 1.616206 |
| Si3 | O37 | 1.614358 |
| Si4 | O31 | 1.644607 |
| Si4 | O43 | 1.629409 |
| Si4 | O75 | 1.614147 |
| Si4 | O41 | 1.595611 |
| Si5 | O72 | 1.626886 |
| Si5 | O51 | 1.616742 |
| Si5 | O45 | 1.616356 |
| Si5 | O29 | 1.615363 |
| Si6 | O34 | 1.626474 |
| Si6 | O35 | 1.622291 |
| Si6 | O95 | 1.614902 |
| Si6 | O71 | 1.612914 |
| Si7 | O32 | 1.629745 |
| Si7 | O64 | 1.628361 |
| Si7 | O96 | 1.613174 |
| Si7 | O44 | 1.611673 |
| Si8 | O41 | 1.638980 |
| Si8 | O39 | 1.635296 |
| Si8 | O33 | 1.631050 |
| Si8 | O67 | 1.591237 |
| Si9 | O69 | 1.644214 |
| Si9 | O53 | 1.620500 |
| Si9 | O44 | 1.619266 |
| Si9 | O48 | 1.601849 |
| Si10 | O47 | 1.652650 |
| Si10 | O43 | 1.620068 |
| Si10 | O34 | 1.611678 |
| Si10 | O50 | 1.607509 |
| Si11 | O68 | 1.625583 |
| Si11 | O51 | 1.623657 |
| Si11 | O38 | 1.618276 |
| Si11 | O28 | 1.615462 |
| Si12 | O52 | 1.637017 |
| Si12 | O96 | 1.631311 |
| Si12 | O29 | 1.622926 |
| Si12 | O27 | 1.600324 |
| Si13 | O63 | 1.631532 |
| Si13 | O55 | 1.614607 |
| Si13 | O57 | 1.612880 |
| Si13 | O68 | 1.611914 |
| Si14 | O61 | 1.631365 |
| Si14 | O66 | 1.621399 |
| Si14 | O54 | 1.611315 |
| Si14 | O74 | 1.596222 |
| Si15 | O30 | 1.626195 |
| Si15 | O57 | 1.625307 |
| Si15 | O59 | 1.622997 |
| Si15 | O60 | 1.608189 |
| Si16 | O70 | 1.624795 |
| Si16 | O63 | 1.619564 |
| Si16 | O64 | 1.614562 |
| Si16 | O72 | 1.602785 |
| Si17 | O61 | 1.627445 |
| Si17 | O75 | 1.623500 |
| Si17 | O71 | 1.612838 |
| Si17 | O94 | 1.583921 |
| Si18 | O62 | 1.666961 |
| Si18 | O70 | 1.614826 |
| Si18 | O58 | 1.609732 |
| Si18 | O69 | 1.600578 |
| Si19 | O78 | 1.631981 |
| Si19 | O55 | 1.631656 |
| Si19 | O89 | 1.617814 |
| Si19 | O92 | 1.607588 |
| Si20 | O83 | 1.636334 |
| Si20 | O76 | 1.624592 |
| Si20 | O59 | 1.619492 |
| Si20 | O81 | 1.611766 |
| Si21 | O85 | 1.641234 |
| Si21 | O86 | 1.636924 |
| Si21 | O84 | 1.607817 |
| Si21 | O65 | 1.594370 |
| Si22 | O80 | 1.653438 |
| Si22 | O88 | 1.617938 |
| Si22 | O36 | 1.612254 |
| Si22 | O87 | 1.606868 |
| Si23 | O82 | 1.640272 |
| Si23 | O89 | 1.628112 |
| Si23 | O28 | 1.625845 |
| Si23 | O77 | 1.601531 |
| Si24 | O60 | 1.634454 |
| Si24 | O92 | 1.626781 |
| Si24 | O90 | 1.624826 |
| Si24 | O85 | 1.602276 |
| Si25 | O93 | 1.644512 |
| Si25 | O79 | 1.631979 |
| Si25 | O76 | 1.629242 |
| Si25 | O56 | 1.587353 |
| Si26 | O91 | 1.643125 |
| Si26 | O88 | 1.629699 |
| Si26 | O66 | 1.616845 |
| Si26 | O93 | 1.590621 |
| O27 | H101 | 0.976928 |
| O30 | Rh100 | 2.257426 |
| O30 | Al97 | 1.784184 |
| O31 | H102 | 0.965853 |
| O32 | H103 | 0.973101 |
| O33 | H104 | 0.974851 |
| O37 | H105 | 0.979664 |
| O38 | H106 | 0.977261 |
| O40 | H107 | 0.965167 |
| O42 | H108 | 0.965151 |
| O45 | H109 | 0.974104 |
| O46 | H110 | 0.963088 |
| O47 | H111 | 0.956110 |
| O49 | H112 | 0.970068 |
| O50 | H113 | 0.970996 |
| O52 | H114 | 0.958923 |
| O53 | H115 | 0.976295 |
| O56 | Al97 | 1.715483 |
| O62 | Al98 | 1.836837 |
| O62 | Co99 | 1.747218 |
| O65 | Al97 | 1.686588 |
| O67 | Al98 | 1.715705 |
| O73 | Al98 | 1.690466 |
| O74 | Al97 | 1.742645 |
| O77 | H116 | 0.980264 |
| O78 | H117 | 0.973621 |
| O79 | H118 | 0.972382 |
| O80 | H119 | 0.956645 |
| O81 | H120 | 0.971406 |
| O82 | H121 | 0.960463 |
| O83 | H122 | 0.966095 |
| O84 | H123 | 0.963858 |
| O86 | H124 | 0.960810 |
| O87 | H125 | 0.970419 |
| O90 | H126 | 0.979067 |
| O91 | H127 | 0.963681 |
| O94 | Al98 | 1.717219 |
| O95 | H128 | 0.980081 |
| Co99 | Rh100 | 2.072397 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14776.33276369 | Eh |
| Nuclear Repulsion | 42130.39986364 | Eh |
| Electronic Energy | -56906.73262733 | Eh |
| One Electron Energy | -104367.79837790 | Eh |
| Two Electron Energy | 47461.06575057 | Eh |
| Potential Energy | -29418.51819409 | Eh |
| Kinetic Energy | 14642.18543040 | Eh |
| Virial Ratio | 2.00916170 | |
| Dispersion correction | -0.255705084 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.72638 | 28.75045 | -2.97593 |
| y | 35.60479 | -36.77616 | -1.17137 |
| z | 41.70825 | -39.12469 | 2.58356 |
| μ [Debye] | 10.45017 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -14776.33276369 | Eh |
| Nuclear Repulsion | 42130.39986364 | Eh |
| Dispersion correction | -0.255705084 | Eh |
Report data
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