GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agsn_ma1_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303838 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2O72Si26AgSn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.642923 |
| Si1 | O46 | 1.634402 |
| Si1 | O40 | 1.608044 |
| Si1 | O73 | 1.596248 |
| Si2 | O42 | 1.630712 |
| Si2 | O39 | 1.626744 |
| Si2 | O58 | 1.620607 |
| Si2 | O49 | 1.608588 |
| Si3 | O36 | 1.626769 |
| Si3 | O35 | 1.619261 |
| Si3 | O54 | 1.614327 |
| Si3 | O37 | 1.613092 |
| Si4 | O31 | 1.639973 |
| Si4 | O43 | 1.630395 |
| Si4 | O75 | 1.616234 |
| Si4 | O41 | 1.595128 |
| Si5 | O72 | 1.632218 |
| Si5 | O51 | 1.618811 |
| Si5 | O45 | 1.618309 |
| Si5 | O29 | 1.616950 |
| Si6 | O34 | 1.627308 |
| Si6 | O35 | 1.624858 |
| Si6 | O71 | 1.623028 |
| Si6 | O95 | 1.616732 |
| Si7 | O64 | 1.634175 |
| Si7 | O32 | 1.627917 |
| Si7 | O96 | 1.614097 |
| Si7 | O44 | 1.607718 |
| Si8 | O39 | 1.639067 |
| Si8 | O41 | 1.638415 |
| Si8 | O33 | 1.630476 |
| Si8 | O67 | 1.585969 |
| Si9 | O69 | 1.642669 |
| Si9 | O44 | 1.622326 |
| Si9 | O53 | 1.621240 |
| Si9 | O48 | 1.598545 |
| Si10 | O47 | 1.654093 |
| Si10 | O43 | 1.620223 |
| Si10 | O34 | 1.613902 |
| Si10 | O50 | 1.607116 |
| Si11 | O68 | 1.629480 |
| Si11 | O51 | 1.621677 |
| Si11 | O38 | 1.618558 |
| Si11 | O28 | 1.616296 |
| Si12 | O52 | 1.638785 |
| Si12 | O96 | 1.630587 |
| Si12 | O29 | 1.625839 |
| Si12 | O27 | 1.600826 |
| Si13 | O63 | 1.640148 |
| Si13 | O57 | 1.614221 |
| Si13 | O55 | 1.612636 |
| Si13 | O68 | 1.610229 |
| Si14 | O66 | 1.643607 |
| Si14 | O61 | 1.630666 |
| Si14 | O54 | 1.602554 |
| Si14 | O74 | 1.578497 |
| Si15 | O57 | 1.635069 |
| Si15 | O59 | 1.633019 |
| Si15 | O30 | 1.612388 |
| Si15 | O60 | 1.606402 |
| Si16 | O63 | 1.633338 |
| Si16 | O70 | 1.620622 |
| Si16 | O64 | 1.612296 |
| Si16 | O72 | 1.607537 |
| Si17 | O61 | 1.627255 |
| Si17 | O75 | 1.627071 |
| Si17 | O71 | 1.616710 |
| Si17 | O94 | 1.596508 |
| Si18 | O58 | 1.628997 |
| Si18 | O70 | 1.627826 |
| Si18 | O62 | 1.619726 |
| Si18 | O69 | 1.598777 |
| Si19 | O55 | 1.635384 |
| Si19 | O78 | 1.630541 |
| Si19 | O89 | 1.616235 |
| Si19 | O92 | 1.606273 |
| Si20 | O83 | 1.632712 |
| Si20 | O76 | 1.628196 |
| Si20 | O81 | 1.616084 |
| Si20 | O59 | 1.614997 |
| Si21 | O85 | 1.641761 |
| Si21 | O86 | 1.635653 |
| Si21 | O84 | 1.608013 |
| Si21 | O65 | 1.591625 |
| Si22 | O80 | 1.649830 |
| Si22 | O88 | 1.621292 |
| Si22 | O36 | 1.610533 |
| Si22 | O87 | 1.606207 |
| Si23 | O82 | 1.639758 |
| Si23 | O89 | 1.628640 |
| Si23 | O28 | 1.627048 |
| Si23 | O77 | 1.601596 |
| Si24 | O60 | 1.635818 |
| Si24 | O92 | 1.627969 |
| Si24 | O90 | 1.623927 |
| Si24 | O85 | 1.600503 |
| Si25 | O93 | 1.649509 |
| Si25 | O76 | 1.634991 |
| Si25 | O79 | 1.630665 |
| Si25 | O56 | 1.581857 |
| Si26 | O91 | 1.646531 |
| Si26 | O66 | 1.622775 |
| Si26 | O88 | 1.620626 |
| Si26 | O93 | 1.591226 |
| O27 | H108 | 0.980400 |
| O30 | Al97 | 1.768638 |
| O31 | H109 | 0.963853 |
| O32 | H110 | 0.970077 |
| O33 | H111 | 0.973687 |
| O37 | H112 | 0.981282 |
| O38 | H113 | 0.978354 |
| O40 | H114 | 0.964633 |
| O42 | H115 | 0.964274 |
| O45 | H116 | 0.978667 |
| O46 | H117 | 0.959965 |
| O47 | H118 | 0.959048 |
| O49 | H119 | 0.971572 |
| O50 | H120 | 0.973558 |
| O52 | H121 | 0.960919 |
| O53 | H122 | 0.972834 |
| O56 | Al97 | 1.734575 |
| O62 | Ag99 | 2.200598 |
| O62 | Al98 | 1.756690 |
| O65 | Al97 | 1.679113 |
| O67 | Al98 | 1.729628 |
| O73 | Al98 | 1.683325 |
| O74 | Al97 | 1.741134 |
| O77 | H123 | 0.982090 |
| O78 | H124 | 0.973825 |
| O79 | H125 | 0.969712 |
| O80 | H126 | 0.954771 |
| O81 | H127 | 0.972345 |
| O82 | H128 | 0.960989 |
| O83 | H129 | 0.964915 |
| O84 | H130 | 0.963336 |
| O86 | H131 | 0.958147 |
| O87 | H132 | 0.972524 |
| O90 | H133 | 0.977127 |
| O91 | H134 | 0.965752 |
| O94 | Al98 | 1.748611 |
| O95 | H135 | 0.987137 |
| Ag99 | O102 | 1.968289 |
| Sn100 | O102 | 2.100875 |
| O101 | C103 | 1.436294 |
| O101 | H105 | 0.985696 |
| C103 | H104 | 1.094139 |
| C103 | H106 | 1.093685 |
| C103 | H107 | 1.092095 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13835.35154469 | Eh |
| Nuclear Repulsion | 44160.84936603 | Eh |
| Electronic Energy | -57996.20091072 | Eh |
| One Electron Energy | -107211.00173241 | Eh |
| Two Electron Energy | 49214.80082170 | Eh |
| Potential Energy | -27383.60308694 | Eh |
| Kinetic Energy | 13548.25154225 | Eh |
| Virial Ratio | 2.02119093 | |
| Dispersion correction | -0.282859496 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -202.40979 | 199.35984 | -3.04995 |
| y | -158.75526 | 158.02678 | -0.72848 |
| z | 34.35913 | -31.45761 | 2.90152 |
| μ [Debye] | 10.85907 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -13835.35154469 | Eh |
| Nuclear Repulsion | 44160.84936603 | Eh |
| <S^2> | 0.753 | (expected value: 0.75) |
| Dispersion correction | -0.282859496 | Eh |
Report data
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