GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS crga_ba_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303633 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CrGaO70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.643336 |
| Si1 | O46 | 1.636162 |
| Si1 | O40 | 1.610170 |
| Si1 | O73 | 1.593896 |
| Si2 | O42 | 1.634073 |
| Si2 | O58 | 1.627656 |
| Si2 | O39 | 1.617391 |
| Si2 | O49 | 1.612987 |
| Si3 | O36 | 1.627533 |
| Si3 | O54 | 1.621612 |
| Si3 | O35 | 1.620580 |
| Si3 | O37 | 1.615488 |
| Si4 | O31 | 1.641949 |
| Si4 | O43 | 1.630245 |
| Si4 | O75 | 1.619167 |
| Si4 | O41 | 1.591958 |
| Si5 | O72 | 1.646111 |
| Si5 | O45 | 1.624584 |
| Si5 | O29 | 1.620099 |
| Si5 | O51 | 1.619476 |
| Si6 | O34 | 1.630557 |
| Si6 | O71 | 1.626533 |
| Si6 | O35 | 1.623858 |
| Si6 | O95 | 1.619122 |
| Si7 | O64 | 1.634115 |
| Si7 | O32 | 1.627486 |
| Si7 | O96 | 1.615426 |
| Si7 | O44 | 1.606910 |
| Si8 | O41 | 1.644509 |
| Si8 | O39 | 1.633361 |
| Si8 | O33 | 1.632610 |
| Si8 | O67 | 1.586300 |
| Si9 | O69 | 1.642811 |
| Si9 | O44 | 1.624255 |
| Si9 | O53 | 1.621343 |
| Si9 | O48 | 1.597323 |
| Si10 | O47 | 1.655662 |
| Si10 | O43 | 1.621063 |
| Si10 | O34 | 1.615805 |
| Si10 | O50 | 1.609634 |
| Si11 | O68 | 1.627913 |
| Si11 | O51 | 1.622253 |
| Si11 | O38 | 1.619427 |
| Si11 | O28 | 1.616885 |
| Si12 | O52 | 1.641722 |
| Si12 | O96 | 1.631190 |
| Si12 | O29 | 1.629840 |
| Si12 | O27 | 1.602856 |
| Si13 | O63 | 1.635229 |
| Si13 | O55 | 1.613560 |
| Si13 | O57 | 1.612026 |
| Si13 | O68 | 1.611028 |
| Si14 | O61 | 1.631083 |
| Si14 | O66 | 1.617955 |
| Si14 | O54 | 1.612589 |
| Si14 | O74 | 1.598582 |
| Si15 | O30 | 1.632307 |
| Si15 | O57 | 1.624414 |
| Si15 | O59 | 1.617626 |
| Si15 | O60 | 1.606662 |
| Si16 | O70 | 1.632945 |
| Si16 | O63 | 1.631916 |
| Si16 | O72 | 1.617423 |
| Si16 | O64 | 1.614925 |
| Si17 | O61 | 1.627051 |
| Si17 | O75 | 1.622695 |
| Si17 | O71 | 1.621518 |
| Si17 | O94 | 1.602397 |
| Si18 | O70 | 1.652619 |
| Si18 | O58 | 1.621896 |
| Si18 | O69 | 1.606227 |
| Si18 | O62 | 1.602799 |
| Si19 | O55 | 1.632332 |
| Si19 | O78 | 1.631085 |
| Si19 | O89 | 1.617020 |
| Si19 | O92 | 1.607770 |
| Si20 | O83 | 1.634608 |
| Si20 | O76 | 1.623550 |
| Si20 | O59 | 1.619313 |
| Si20 | O81 | 1.610834 |
| Si21 | O85 | 1.641510 |
| Si21 | O86 | 1.635404 |
| Si21 | O84 | 1.607562 |
| Si21 | O65 | 1.595684 |
| Si22 | O80 | 1.653323 |
| Si22 | O88 | 1.620069 |
| Si22 | O36 | 1.614365 |
| Si22 | O87 | 1.608088 |
| Si23 | O82 | 1.639679 |
| Si23 | O89 | 1.629975 |
| Si23 | O28 | 1.628027 |
| Si23 | O77 | 1.602713 |
| Si24 | O60 | 1.636247 |
| Si24 | O92 | 1.625366 |
| Si24 | O90 | 1.623867 |
| Si24 | O85 | 1.602077 |
| Si25 | O93 | 1.642055 |
| Si25 | O79 | 1.631827 |
| Si25 | O76 | 1.628847 |
| Si25 | O56 | 1.588964 |
| Si26 | O91 | 1.642147 |
| Si26 | O88 | 1.629224 |
| Si26 | O66 | 1.618739 |
| Si26 | O93 | 1.590656 |
| O27 | H101 | 0.987246 |
| O30 | Ga100 | 2.248764 |
| O30 | Al97 | 1.784151 |
| O31 | H102 | 0.962942 |
| O32 | H103 | 0.968949 |
| O33 | H104 | 0.971053 |
| O37 | H105 | 0.984602 |
| O38 | H106 | 0.981484 |
| O40 | H107 | 0.969247 |
| O42 | H108 | 0.963021 |
| O45 | H109 | 0.990820 |
| O46 | H110 | 0.959893 |
| O47 | H111 | 0.960014 |
| O49 | H112 | 0.972207 |
| O50 | H113 | 0.979850 |
| O52 | H114 | 0.965665 |
| O53 | H115 | 0.973083 |
| O56 | Al97 | 1.706268 |
| O62 | Cr99 | 2.068013 |
| O62 | Al98 | 1.741158 |
| O65 | Al97 | 1.684276 |
| O67 | Al98 | 1.724875 |
| O73 | Al98 | 1.693372 |
| O74 | Al97 | 1.749144 |
| O77 | H116 | 0.985829 |
| O78 | H117 | 0.973318 |
| O79 | H118 | 0.970390 |
| O80 | H119 | 0.957304 |
| O81 | H120 | 0.969962 |
| O82 | H121 | 0.960261 |
| O83 | H122 | 0.962637 |
| O84 | H123 | 0.963896 |
| O86 | H124 | 0.959036 |
| O87 | H125 | 0.975909 |
| O90 | H126 | 0.976789 |
| O91 | H127 | 0.963705 |
| O94 | Al98 | 1.762344 |
| O95 | H128 | 0.991756 |
| Al98 | Cr99 | 2.682361 |
| Cr99 | Ga100 | 2.395607 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16251.89047326 | Eh |
| Nuclear Repulsion | 43224.88911519 | Eh |
| Electronic Energy | -59476.77958845 | Eh |
| One Electron Energy | -108564.57800733 | Eh |
| Two Electron Energy | 49087.79841889 | Eh |
| Potential Energy | -32435.63660122 | Eh |
| Kinetic Energy | 16183.74612796 | Eh |
| Virial Ratio | 2.00421067 | |
| Dispersion correction | -0.257543764 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.73347 | -3.78447 | -3.05100 |
| y | 0.27414 | -1.33578 | -1.06164 |
| z | 7.44317 | -4.65205 | 2.79111 |
| μ [Debye] | 10.85141 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16251.89047326 | Eh |
| Nuclear Repulsion | 43224.88911519 | Eh |
| <S^2> | 2.209 | (expected value: 0.75) |
| Dispersion correction | -0.257543764 | Eh |
Report data
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