GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS crcr_ba_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303639 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2Cr2O70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.643984 |
| Si1 | O46 | 1.635694 |
| Si1 | O40 | 1.607418 |
| Si1 | O73 | 1.595031 |
| Si2 | O42 | 1.634259 |
| Si2 | O58 | 1.623427 |
| Si2 | O39 | 1.620342 |
| Si2 | O49 | 1.609299 |
| Si3 | O36 | 1.627139 |
| Si3 | O35 | 1.621805 |
| Si3 | O37 | 1.615437 |
| Si3 | O54 | 1.613309 |
| Si4 | O31 | 1.644154 |
| Si4 | O43 | 1.629656 |
| Si4 | O75 | 1.614310 |
| Si4 | O41 | 1.594279 |
| Si5 | O72 | 1.629063 |
| Si5 | O51 | 1.619850 |
| Si5 | O45 | 1.617101 |
| Si5 | O29 | 1.615366 |
| Si6 | O34 | 1.627128 |
| Si6 | O35 | 1.621852 |
| Si6 | O95 | 1.615401 |
| Si6 | O71 | 1.613245 |
| Si7 | O64 | 1.630779 |
| Si7 | O32 | 1.629726 |
| Si7 | O96 | 1.615037 |
| Si7 | O44 | 1.608655 |
| Si8 | O41 | 1.640076 |
| Si8 | O39 | 1.633687 |
| Si8 | O33 | 1.631687 |
| Si8 | O67 | 1.588231 |
| Si9 | O69 | 1.640011 |
| Si9 | O44 | 1.622148 |
| Si9 | O53 | 1.621408 |
| Si9 | O48 | 1.600750 |
| Si10 | O47 | 1.653076 |
| Si10 | O43 | 1.619007 |
| Si10 | O34 | 1.611689 |
| Si10 | O50 | 1.607972 |
| Si11 | O68 | 1.629061 |
| Si11 | O51 | 1.619847 |
| Si11 | O38 | 1.617091 |
| Si11 | O28 | 1.615377 |
| Si12 | O52 | 1.638509 |
| Si12 | O96 | 1.629740 |
| Si12 | O29 | 1.625258 |
| Si12 | O27 | 1.600541 |
| Si13 | O63 | 1.624868 |
| Si13 | O57 | 1.619999 |
| Si13 | O55 | 1.614455 |
| Si13 | O68 | 1.608119 |
| Si14 | O66 | 1.624843 |
| Si14 | O61 | 1.622628 |
| Si14 | O54 | 1.614979 |
| Si14 | O74 | 1.587947 |
| Si15 | O30 | 1.635541 |
| Si15 | O57 | 1.625005 |
| Si15 | O59 | 1.616589 |
| Si15 | O60 | 1.605140 |
| Si16 | O63 | 1.624867 |
| Si16 | O70 | 1.619988 |
| Si16 | O64 | 1.614476 |
| Si16 | O72 | 1.608116 |
| Si17 | O75 | 1.624835 |
| Si17 | O61 | 1.622633 |
| Si17 | O71 | 1.614960 |
| Si17 | O94 | 1.587918 |
| Si18 | O62 | 1.635559 |
| Si18 | O70 | 1.624995 |
| Si18 | O58 | 1.616560 |
| Si18 | O69 | 1.605128 |
| Si19 | O55 | 1.630766 |
| Si19 | O78 | 1.629705 |
| Si19 | O89 | 1.615037 |
| Si19 | O92 | 1.608669 |
| Si20 | O83 | 1.634274 |
| Si20 | O59 | 1.623390 |
| Si20 | O76 | 1.620356 |
| Si20 | O81 | 1.609292 |
| Si21 | O85 | 1.643971 |
| Si21 | O86 | 1.635687 |
| Si21 | O84 | 1.607417 |
| Si21 | O65 | 1.595053 |
| Si22 | O80 | 1.653082 |
| Si22 | O88 | 1.619016 |
| Si22 | O36 | 1.611685 |
| Si22 | O87 | 1.607967 |
| Si23 | O82 | 1.638474 |
| Si23 | O89 | 1.629756 |
| Si23 | O28 | 1.625263 |
| Si23 | O77 | 1.600563 |
| Si24 | O60 | 1.640048 |
| Si24 | O92 | 1.622146 |
| Si24 | O90 | 1.621407 |
| Si24 | O85 | 1.600748 |
| Si25 | O93 | 1.640054 |
| Si25 | O76 | 1.633657 |
| Si25 | O79 | 1.631678 |
| Si25 | O56 | 1.588248 |
| Si26 | O91 | 1.644142 |
| Si26 | O88 | 1.629665 |
| Si26 | O66 | 1.614301 |
| Si26 | O93 | 1.594288 |
| O27 | H101 | 0.978964 |
| O30 | Cr100 | 1.970420 |
| O30 | Al97 | 1.790637 |
| O31 | H102 | 0.964783 |
| O32 | H103 | 0.972207 |
| O33 | H104 | 0.972917 |
| O37 | H105 | 0.979915 |
| O38 | H106 | 0.976762 |
| O40 | H107 | 0.964436 |
| O42 | H108 | 0.963408 |
| O45 | H109 | 0.976751 |
| O46 | H110 | 0.962324 |
| O47 | H111 | 0.956201 |
| O49 | H112 | 0.969783 |
| O50 | H113 | 0.970834 |
| O52 | H114 | 0.960027 |
| O53 | H115 | 0.975165 |
| O56 | Al97 | 1.718353 |
| O62 | Cr99 | 1.970223 |
| O62 | Al98 | 1.790589 |
| O65 | Al97 | 1.692203 |
| O67 | Al98 | 1.718410 |
| O73 | Al98 | 1.692210 |
| O74 | Al97 | 1.723608 |
| O77 | H116 | 0.978967 |
| O78 | H117 | 0.972200 |
| O79 | H118 | 0.972906 |
| O80 | H119 | 0.956233 |
| O81 | H120 | 0.969793 |
| O82 | H121 | 0.960019 |
| O83 | H122 | 0.963401 |
| O84 | H123 | 0.964430 |
| O86 | H124 | 0.962321 |
| O87 | H125 | 0.970830 |
| O90 | H126 | 0.975159 |
| O91 | H127 | 0.964759 |
| O94 | Al98 | 1.723531 |
| O95 | H128 | 0.979912 |
| Cr99 | Cr100 | 2.159731 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15371.57123576 | Eh |
| Nuclear Repulsion | 42481.14704784 | Eh |
| Electronic Energy | -57852.71828361 | Eh |
| One Electron Energy | -105831.54601030 | Eh |
| Two Electron Energy | 47978.82772669 | Eh |
| Potential Energy | -30675.89285250 | Eh |
| Kinetic Energy | 15304.32161673 | Eh |
| Virial Ratio | 2.00439416 | |
| Dispersion correction | -0.259386058 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.34843 | -4.41463 | -3.06621 |
| y | 0.77709 | -2.54847 | -1.77139 |
| z | 4.95569 | -1.77406 | 3.18163 |
| μ [Debye] | 12.10019 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -15371.57123576 | Eh |
| Nuclear Repulsion | 42481.14704784 | Eh |
| Dispersion correction | -0.259386058 | Eh |
Report data
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