GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agag_rc2_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303850 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2O71Si26Ag2 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.638210 |
| Si1 | O46 | 1.629482 |
| Si1 | O40 | 1.616142 |
| Si1 | O73 | 1.605292 |
| Si2 | O42 | 1.636103 |
| Si2 | O39 | 1.622201 |
| Si2 | O58 | 1.619049 |
| Si2 | O49 | 1.610814 |
| Si3 | O36 | 1.629492 |
| Si3 | O35 | 1.621405 |
| Si3 | O37 | 1.615900 |
| Si3 | O54 | 1.614300 |
| Si4 | O31 | 1.643278 |
| Si4 | O43 | 1.629374 |
| Si4 | O75 | 1.613814 |
| Si4 | O41 | 1.597595 |
| Si5 | O72 | 1.628379 |
| Si5 | O29 | 1.620352 |
| Si5 | O45 | 1.619298 |
| Si5 | O51 | 1.618746 |
| Si6 | O34 | 1.631009 |
| Si6 | O35 | 1.622072 |
| Si6 | O95 | 1.617880 |
| Si6 | O71 | 1.615793 |
| Si7 | O32 | 1.634781 |
| Si7 | O64 | 1.627074 |
| Si7 | O44 | 1.612434 |
| Si7 | O96 | 1.611220 |
| Si8 | O41 | 1.634835 |
| Si8 | O33 | 1.632641 |
| Si8 | O39 | 1.626658 |
| Si8 | O67 | 1.594542 |
| Si9 | O44 | 1.623823 |
| Si9 | O69 | 1.623013 |
| Si9 | O53 | 1.619849 |
| Si9 | O48 | 1.615472 |
| Si10 | O47 | 1.654163 |
| Si10 | O43 | 1.619453 |
| Si10 | O34 | 1.612877 |
| Si10 | O50 | 1.609929 |
| Si11 | O68 | 1.627624 |
| Si11 | O51 | 1.622140 |
| Si11 | O38 | 1.618819 |
| Si11 | O28 | 1.617622 |
| Si12 | O52 | 1.638201 |
| Si12 | O96 | 1.636543 |
| Si12 | O29 | 1.622414 |
| Si12 | O27 | 1.601126 |
| Si13 | O63 | 1.627214 |
| Si13 | O55 | 1.617538 |
| Si13 | O57 | 1.612990 |
| Si13 | O68 | 1.611822 |
| Si14 | O66 | 1.623883 |
| Si14 | O54 | 1.617422 |
| Si14 | O61 | 1.617246 |
| Si14 | O74 | 1.600273 |
| Si15 | O57 | 1.624910 |
| Si15 | O30 | 1.620073 |
| Si15 | O59 | 1.617089 |
| Si15 | O60 | 1.615714 |
| Si16 | O64 | 1.622457 |
| Si16 | O63 | 1.621462 |
| Si16 | O70 | 1.613254 |
| Si16 | O72 | 1.609543 |
| Si17 | O75 | 1.626138 |
| Si17 | O71 | 1.621956 |
| Si17 | O61 | 1.616182 |
| Si17 | O94 | 1.603678 |
| Si18 | O70 | 1.622352 |
| Si18 | O69 | 1.619569 |
| Si18 | O58 | 1.615319 |
| Si18 | O62 | 1.613030 |
| Si19 | O78 | 1.632454 |
| Si19 | O55 | 1.627257 |
| Si19 | O89 | 1.615107 |
| Si19 | O92 | 1.607884 |
| Si20 | O83 | 1.634881 |
| Si20 | O76 | 1.623046 |
| Si20 | O59 | 1.620436 |
| Si20 | O81 | 1.610927 |
| Si21 | O86 | 1.637007 |
| Si21 | O85 | 1.635334 |
| Si21 | O65 | 1.608383 |
| Si21 | O84 | 1.608214 |
| Si22 | O80 | 1.653457 |
| Si22 | O88 | 1.619707 |
| Si22 | O36 | 1.612525 |
| Si22 | O87 | 1.608580 |
| Si23 | O82 | 1.640027 |
| Si23 | O89 | 1.630379 |
| Si23 | O28 | 1.624501 |
| Si23 | O77 | 1.600947 |
| Si24 | O60 | 1.628451 |
| Si24 | O92 | 1.622885 |
| Si24 | O90 | 1.622137 |
| Si24 | O85 | 1.609577 |
| Si25 | O93 | 1.635677 |
| Si25 | O79 | 1.633110 |
| Si25 | O76 | 1.626942 |
| Si25 | O56 | 1.595999 |
| Si26 | O91 | 1.643292 |
| Si26 | O88 | 1.629599 |
| Si26 | O66 | 1.615770 |
| Si26 | O93 | 1.595828 |
| O27 | H107 | 0.981086 |
| O30 | Ag100 | 2.226010 |
| O30 | Al97 | 1.768212 |
| O31 | H108 | 0.966794 |
| O32 | H109 | 0.971873 |
| O33 | H110 | 0.970274 |
| O37 | H111 | 0.980494 |
| O38 | H112 | 0.980089 |
| O40 | H113 | 0.965851 |
| O42 | H114 | 0.962466 |
| O45 | H115 | 0.981392 |
| O46 | H116 | 0.964373 |
| O47 | H117 | 0.958011 |
| O49 | H118 | 0.972661 |
| O50 | H119 | 0.976715 |
| O52 | H120 | 0.960329 |
| O53 | H121 | 0.973558 |
| O56 | Al97 | 1.690961 |
| O62 | Ag99 | 2.244585 |
| O62 | Al98 | 1.753068 |
| O65 | Al97 | 1.715774 |
| O67 | Al98 | 1.689927 |
| O73 | Al98 | 1.724896 |
| O74 | Al97 | 1.740423 |
| O77 | H122 | 0.980154 |
| O78 | H123 | 0.971574 |
| O79 | H124 | 0.969550 |
| O80 | H125 | 0.956617 |
| O81 | H126 | 0.970801 |
| O82 | H127 | 0.960575 |
| O83 | H128 | 0.961676 |
| O84 | H129 | 0.966036 |
| O86 | H130 | 0.968449 |
| O87 | H131 | 0.973510 |
| O90 | H132 | 0.974069 |
| O91 | H133 | 0.965880 |
| O94 | Al98 | 1.736564 |
| O95 | H134 | 0.982134 |
| Al97 | Ag100 | 2.705368 |
| Al98 | Ag99 | 2.713242 |
| Ag99 | O101 | 1.856511 |
| Ag100 | O101 | 1.924881 |
| C102 | H106 | 1.118599 |
| C102 | H104 | 1.112949 |
| C102 | H105 | 1.088289 |
| C102 | H103 | 1.086519 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13692.82961953 | Eh |
| Nuclear Repulsion | 42957.83845389 | Eh |
| Electronic Energy | -56650.66807342 | Eh |
| One Electron Energy | -104590.31971191 | Eh |
| Two Electron Energy | 47939.65163849 | Eh |
| Potential Energy | -27140.01225088 | Eh |
| Kinetic Energy | 13447.18263135 | Eh |
| Virial Ratio | 2.01826754 | |
| Dispersion correction | -0.270335549 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 124.20365 | -128.10260 | -3.89894 |
| y | 75.17304 | -77.00500 | -1.83196 |
| z | 98.48015 | -95.77768 | 2.70247 |
| μ [Debye] | 12.92603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -13692.82961953 | Eh |
| Nuclear Repulsion | 42957.83845389 | Eh |
| Dispersion correction | -0.270335549 | Eh |
Report data
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