GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS corh_ba_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303706 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoO70RhSi26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.641878 |
| Si1 | O46 | 1.637069 |
| Si1 | O40 | 1.606211 |
| Si1 | O73 | 1.598626 |
| Si2 | O42 | 1.633974 |
| Si2 | O39 | 1.623982 |
| Si2 | O58 | 1.620722 |
| Si2 | O49 | 1.609036 |
| Si3 | O35 | 1.621213 |
| Si3 | O36 | 1.621208 |
| Si3 | O54 | 1.614510 |
| Si3 | O37 | 1.611809 |
| Si4 | O31 | 1.642465 |
| Si4 | O43 | 1.629079 |
| Si4 | O75 | 1.623351 |
| Si4 | O41 | 1.591976 |
| Si5 | O72 | 1.625288 |
| Si5 | O51 | 1.618666 |
| Si5 | O45 | 1.617927 |
| Si5 | O29 | 1.616210 |
| Si6 | O34 | 1.625233 |
| Si6 | O71 | 1.623704 |
| Si6 | O35 | 1.623121 |
| Si6 | O95 | 1.615740 |
| Si7 | O32 | 1.630331 |
| Si7 | O64 | 1.628084 |
| Si7 | O96 | 1.615067 |
| Si7 | O44 | 1.610655 |
| Si8 | O41 | 1.644858 |
| Si8 | O33 | 1.631888 |
| Si8 | O39 | 1.629154 |
| Si8 | O67 | 1.589108 |
| Si9 | O69 | 1.640404 |
| Si9 | O53 | 1.622247 |
| Si9 | O44 | 1.620603 |
| Si9 | O48 | 1.602850 |
| Si10 | O47 | 1.653525 |
| Si10 | O43 | 1.619282 |
| Si10 | O34 | 1.614123 |
| Si10 | O50 | 1.607621 |
| Si11 | O68 | 1.625767 |
| Si11 | O51 | 1.621779 |
| Si11 | O38 | 1.619123 |
| Si11 | O28 | 1.616488 |
| Si12 | O52 | 1.638363 |
| Si12 | O96 | 1.630049 |
| Si12 | O29 | 1.623428 |
| Si12 | O27 | 1.601135 |
| Si13 | O63 | 1.626430 |
| Si13 | O57 | 1.616607 |
| Si13 | O55 | 1.614655 |
| Si13 | O68 | 1.611523 |
| Si14 | O61 | 1.657429 |
| Si14 | O66 | 1.619032 |
| Si14 | O54 | 1.604784 |
| Si14 | O74 | 1.587744 |
| Si15 | O30 | 1.640854 |
| Si15 | O59 | 1.622895 |
| Si15 | O57 | 1.617316 |
| Si15 | O60 | 1.606662 |
| Si16 | O63 | 1.621527 |
| Si16 | O70 | 1.619471 |
| Si16 | O64 | 1.614133 |
| Si16 | O72 | 1.606975 |
| Si17 | O61 | 1.646127 |
| Si17 | O75 | 1.622096 |
| Si17 | O71 | 1.613547 |
| Si17 | O94 | 1.590927 |
| Si18 | O62 | 1.644743 |
| Si18 | O58 | 1.616053 |
| Si18 | O70 | 1.615741 |
| Si18 | O69 | 1.603120 |
| Si19 | O78 | 1.632051 |
| Si19 | O55 | 1.629849 |
| Si19 | O89 | 1.617545 |
| Si19 | O92 | 1.610419 |
| Si20 | O83 | 1.636278 |
| Si20 | O76 | 1.627309 |
| Si20 | O59 | 1.620107 |
| Si20 | O81 | 1.610509 |
| Si21 | O85 | 1.640497 |
| Si21 | O86 | 1.636657 |
| Si21 | O84 | 1.606543 |
| Si21 | O65 | 1.595694 |
| Si22 | O80 | 1.651816 |
| Si22 | O88 | 1.617691 |
| Si22 | O36 | 1.613127 |
| Si22 | O87 | 1.605750 |
| Si23 | O82 | 1.640004 |
| Si23 | O89 | 1.628946 |
| Si23 | O28 | 1.625024 |
| Si23 | O77 | 1.601999 |
| Si24 | O60 | 1.637458 |
| Si24 | O90 | 1.624858 |
| Si24 | O92 | 1.624687 |
| Si24 | O85 | 1.603010 |
| Si25 | O93 | 1.646925 |
| Si25 | O79 | 1.631803 |
| Si25 | O76 | 1.628407 |
| Si25 | O56 | 1.587029 |
| Si26 | O91 | 1.641962 |
| Si26 | O88 | 1.629021 |
| Si26 | O66 | 1.621052 |
| Si26 | O93 | 1.588388 |
| O27 | H101 | 0.977903 |
| O30 | Rh100 | 2.098002 |
| O30 | Al97 | 1.812262 |
| O31 | H102 | 0.964703 |
| O32 | H103 | 0.973060 |
| O33 | H104 | 0.976636 |
| O37 | H105 | 0.978161 |
| O38 | H106 | 0.977774 |
| O40 | H107 | 0.964307 |
| O42 | H108 | 0.963917 |
| O45 | H109 | 0.975735 |
| O46 | H110 | 0.963057 |
| O47 | H111 | 0.958570 |
| O49 | H112 | 0.969933 |
| O50 | H113 | 0.975437 |
| O52 | H114 | 0.959494 |
| O53 | H115 | 0.976140 |
| O56 | Al97 | 1.714893 |
| O62 | Co99 | 1.893515 |
| O62 | Al98 | 1.796396 |
| O65 | Al97 | 1.681840 |
| O67 | Al98 | 1.713532 |
| O73 | Al98 | 1.686616 |
| O74 | Al97 | 1.746071 |
| O77 | H116 | 0.980391 |
| O78 | H117 | 0.975136 |
| O79 | H118 | 0.973544 |
| O80 | H119 | 0.955189 |
| O81 | H120 | 0.971110 |
| O82 | H121 | 0.960563 |
| O83 | H122 | 0.967593 |
| O84 | H123 | 0.962986 |
| O86 | H124 | 0.960932 |
| O87 | H125 | 0.969742 |
| O90 | H126 | 0.980373 |
| O91 | H127 | 0.963825 |
| O94 | Al98 | 1.740943 |
| O95 | H128 | 0.984607 |
| Co99 | Rh100 | 2.137867 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14776.38417385 | Eh |
| Nuclear Repulsion | 42161.26951308 | Eh |
| Electronic Energy | -56937.65368694 | Eh |
| One Electron Energy | -104429.19498659 | Eh |
| Two Electron Energy | 47491.54129965 | Eh |
| Potential Energy | -29418.46983318 | Eh |
| Kinetic Energy | 14642.08565932 | Eh |
| Virial Ratio | 2.00917209 | |
| Dispersion correction | -0.256003147 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.38820 | 44.95606 | -2.43214 |
| y | 39.88348 | -41.10904 | -1.22556 |
| z | 55.14332 | -53.28890 | 1.85442 |
| μ [Debye] | 8.37489 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14776.38417385 | Eh |
| Nuclear Repulsion | 42161.26951308 | Eh |
| <S^2> | 2.795 | (expected value: 2) |
| Dispersion correction | -0.256003147 | Eh |
Report data
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