GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agag_rc1_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303851 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2O72Si26Ag2 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.633849 |
| Si1 | O48 | 1.631208 |
| Si1 | O73 | 1.619642 |
| Si1 | O40 | 1.610556 |
| Si2 | O42 | 1.635345 |
| Si2 | O39 | 1.622807 |
| Si2 | O58 | 1.620543 |
| Si2 | O49 | 1.610063 |
| Si3 | O36 | 1.631103 |
| Si3 | O35 | 1.622767 |
| Si3 | O37 | 1.618615 |
| Si3 | O54 | 1.610923 |
| Si4 | O31 | 1.643782 |
| Si4 | O43 | 1.629597 |
| Si4 | O75 | 1.611966 |
| Si4 | O41 | 1.599133 |
| Si5 | O72 | 1.625219 |
| Si5 | O51 | 1.621032 |
| Si5 | O29 | 1.619324 |
| Si5 | O45 | 1.618458 |
| Si6 | O34 | 1.631094 |
| Si6 | O35 | 1.620655 |
| Si6 | O95 | 1.617830 |
| Si6 | O71 | 1.612702 |
| Si7 | O32 | 1.633204 |
| Si7 | O64 | 1.624568 |
| Si7 | O96 | 1.613546 |
| Si7 | O44 | 1.612137 |
| Si8 | O33 | 1.633215 |
| Si8 | O41 | 1.630852 |
| Si8 | O39 | 1.626215 |
| Si8 | O67 | 1.599977 |
| Si9 | O69 | 1.625553 |
| Si9 | O53 | 1.620440 |
| Si9 | O44 | 1.619270 |
| Si9 | O48 | 1.616674 |
| Si10 | O47 | 1.653616 |
| Si10 | O43 | 1.620027 |
| Si10 | O34 | 1.611387 |
| Si10 | O50 | 1.609409 |
| Si11 | O68 | 1.624040 |
| Si11 | O28 | 1.620570 |
| Si11 | O51 | 1.619766 |
| Si11 | O38 | 1.618302 |
| Si12 | O52 | 1.639341 |
| Si12 | O96 | 1.632655 |
| Si12 | O29 | 1.622424 |
| Si12 | O27 | 1.601145 |
| Si13 | O55 | 1.623369 |
| Si13 | O63 | 1.618211 |
| Si13 | O57 | 1.612430 |
| Si13 | O68 | 1.611220 |
| Si14 | O66 | 1.628466 |
| Si14 | O54 | 1.625193 |
| Si14 | O61 | 1.617020 |
| Si14 | O74 | 1.595383 |
| Si15 | O60 | 1.624341 |
| Si15 | O57 | 1.618730 |
| Si15 | O59 | 1.614816 |
| Si15 | O30 | 1.614278 |
| Si16 | O64 | 1.620497 |
| Si16 | O63 | 1.619356 |
| Si16 | O70 | 1.615484 |
| Si16 | O72 | 1.612350 |
| Si17 | O75 | 1.626781 |
| Si17 | O71 | 1.621690 |
| Si17 | O61 | 1.612469 |
| Si17 | O94 | 1.600972 |
| Si18 | O62 | 1.622336 |
| Si18 | O69 | 1.620749 |
| Si18 | O70 | 1.618862 |
| Si18 | O58 | 1.614951 |
| Si19 | O78 | 1.635838 |
| Si19 | O55 | 1.624473 |
| Si19 | O92 | 1.614640 |
| Si19 | O89 | 1.611271 |
| Si20 | O83 | 1.636710 |
| Si20 | O76 | 1.621924 |
| Si20 | O59 | 1.619271 |
| Si20 | O81 | 1.610834 |
| Si21 | O85 | 1.632455 |
| Si21 | O86 | 1.629815 |
| Si21 | O84 | 1.614626 |
| Si21 | O65 | 1.614219 |
| Si22 | O80 | 1.654348 |
| Si22 | O88 | 1.618767 |
| Si22 | O36 | 1.612034 |
| Si22 | O87 | 1.610343 |
| Si23 | O82 | 1.638218 |
| Si23 | O89 | 1.636034 |
| Si23 | O28 | 1.621202 |
| Si23 | O77 | 1.601003 |
| Si24 | O92 | 1.621895 |
| Si24 | O60 | 1.620497 |
| Si24 | O90 | 1.619734 |
| Si24 | O85 | 1.619645 |
| Si25 | O79 | 1.633932 |
| Si25 | O93 | 1.633664 |
| Si25 | O76 | 1.627232 |
| Si25 | O56 | 1.597420 |
| Si26 | O91 | 1.645218 |
| Si26 | O88 | 1.631094 |
| Si26 | O66 | 1.610874 |
| Si26 | O93 | 1.599397 |
| O27 | H108 | 0.979175 |
| O30 | Ag100 | 2.306811 |
| O30 | Al97 | 1.758120 |
| O31 | H109 | 0.966745 |
| O32 | H110 | 0.971052 |
| O33 | H111 | 0.969152 |
| O37 | H112 | 0.980137 |
| O38 | H113 | 0.978910 |
| O40 | H114 | 0.967792 |
| O42 | H115 | 0.961354 |
| O45 | H116 | 0.978704 |
| O46 | H117 | 0.971415 |
| O47 | H118 | 0.956959 |
| O49 | H119 | 0.971359 |
| O50 | H120 | 0.973361 |
| O52 | H121 | 0.959992 |
| O53 | H122 | 0.973416 |
| O56 | Al97 | 1.690830 |
| O62 | Ag99 | 2.271282 |
| O62 | Al98 | 1.770761 |
| O65 | Al97 | 1.747087 |
| O67 | Al98 | 1.682709 |
| O73 | Al98 | 1.745382 |
| O74 | Al97 | 1.724992 |
| O77 | H123 | 0.979570 |
| O78 | H124 | 0.971755 |
| O79 | H125 | 0.970600 |
| O80 | H126 | 0.957225 |
| O81 | H127 | 0.973213 |
| O82 | H128 | 0.959440 |
| O83 | H129 | 0.962204 |
| O84 | H130 | 0.965426 |
| O86 | H131 | 0.969193 |
| O87 | H132 | 0.975350 |
| O90 | H133 | 0.973459 |
| O91 | H134 | 0.968461 |
| O94 | Al98 | 1.731113 |
| O95 | H135 | 0.980141 |
| Al97 | Ag100 | 2.683051 |
| Al98 | Ag99 | 2.641978 |
| Ag99 | O101 | 2.109279 |
| Ag99 | O102 | 2.023134 |
| Ag100 | O101 | 2.182582 |
| Ag100 | O102 | 2.008726 |
| O101 | O102 | 1.360592 |
| C103 | H107 | 1.108976 |
| C103 | H105 | 1.107649 |
| C103 | H106 | 1.086190 |
| C103 | H104 | 1.084534 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13767.89279366 | Eh |
| Nuclear Repulsion | 43633.06425143 | Eh |
| Electronic Energy | -57400.95704509 | Eh |
| One Electron Energy | -106041.52825430 | Eh |
| Two Electron Energy | 48640.57120920 | Eh |
| Potential Energy | -27290.09356663 | Eh |
| Kinetic Energy | 13522.20077297 | Eh |
| Virial Ratio | 2.01816953 | |
| Dispersion correction | -0.272092631 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 163.09256 | -167.50176 | -4.40920 |
| y | 85.94073 | -88.66828 | -2.72755 |
| z | 111.69566 | -109.11386 | 2.58180 |
| μ [Debye] | 14.72187 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -13767.89279366 | Eh |
| Nuclear Repulsion | 43633.06425143 | Eh |
| Dispersion correction | -0.272092631 | Eh |
Report data
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