GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS agsn_rc2_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303833 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2O71Si26AgSn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.629144 |
| Si1 | O46 | 1.625783 |
| Si1 | O40 | 1.621186 |
| Si1 | O73 | 1.611715 |
| Si2 | O42 | 1.638597 |
| Si2 | O39 | 1.625614 |
| Si2 | O58 | 1.620130 |
| Si2 | O49 | 1.610828 |
| Si3 | O36 | 1.629036 |
| Si3 | O35 | 1.625728 |
| Si3 | O37 | 1.619293 |
| Si3 | O54 | 1.613121 |
| Si4 | O31 | 1.644323 |
| Si4 | O43 | 1.628676 |
| Si4 | O75 | 1.612775 |
| Si4 | O41 | 1.597681 |
| Si5 | O72 | 1.631507 |
| Si5 | O45 | 1.620487 |
| Si5 | O51 | 1.619944 |
| Si5 | O29 | 1.618256 |
| Si6 | O34 | 1.630487 |
| Si6 | O95 | 1.619645 |
| Si6 | O35 | 1.619465 |
| Si6 | O71 | 1.615023 |
| Si7 | O32 | 1.632236 |
| Si7 | O64 | 1.630282 |
| Si7 | O96 | 1.615026 |
| Si7 | O44 | 1.613800 |
| Si8 | O41 | 1.634905 |
| Si8 | O33 | 1.632365 |
| Si8 | O39 | 1.628071 |
| Si8 | O67 | 1.595360 |
| Si9 | O53 | 1.623215 |
| Si9 | O69 | 1.622482 |
| Si9 | O44 | 1.621357 |
| Si9 | O48 | 1.619423 |
| Si10 | O47 | 1.653612 |
| Si10 | O43 | 1.620207 |
| Si10 | O34 | 1.611723 |
| Si10 | O50 | 1.610047 |
| Si11 | O68 | 1.627886 |
| Si11 | O51 | 1.622174 |
| Si11 | O38 | 1.619322 |
| Si11 | O28 | 1.616076 |
| Si12 | O52 | 1.639208 |
| Si12 | O96 | 1.634615 |
| Si12 | O29 | 1.624832 |
| Si12 | O27 | 1.602402 |
| Si13 | O63 | 1.648650 |
| Si13 | O55 | 1.613202 |
| Si13 | O68 | 1.608214 |
| Si13 | O57 | 1.606159 |
| Si14 | O61 | 1.635660 |
| Si14 | O66 | 1.626112 |
| Si14 | O54 | 1.620055 |
| Si14 | O74 | 1.581275 |
| Si15 | O57 | 1.633717 |
| Si15 | O30 | 1.621065 |
| Si15 | O59 | 1.619911 |
| Si15 | O60 | 1.611224 |
| Si16 | O63 | 1.641140 |
| Si16 | O64 | 1.615362 |
| Si16 | O70 | 1.612343 |
| Si16 | O72 | 1.609148 |
| Si17 | O61 | 1.624279 |
| Si17 | O75 | 1.624222 |
| Si17 | O71 | 1.616984 |
| Si17 | O94 | 1.593931 |
| Si18 | O70 | 1.624731 |
| Si18 | O62 | 1.621090 |
| Si18 | O58 | 1.620405 |
| Si18 | O69 | 1.618171 |
| Si19 | O78 | 1.637663 |
| Si19 | O55 | 1.632522 |
| Si19 | O89 | 1.615720 |
| Si19 | O92 | 1.604896 |
| Si20 | O83 | 1.638137 |
| Si20 | O76 | 1.623086 |
| Si20 | O59 | 1.619723 |
| Si20 | O81 | 1.612839 |
| Si21 | O85 | 1.645346 |
| Si21 | O86 | 1.633443 |
| Si21 | O84 | 1.616386 |
| Si21 | O65 | 1.589778 |
| Si22 | O80 | 1.655926 |
| Si22 | O88 | 1.617627 |
| Si22 | O36 | 1.613490 |
| Si22 | O87 | 1.610447 |
| Si23 | O82 | 1.639847 |
| Si23 | O89 | 1.631689 |
| Si23 | O28 | 1.625301 |
| Si23 | O77 | 1.601978 |
| Si24 | O92 | 1.631989 |
| Si24 | O60 | 1.627029 |
| Si24 | O90 | 1.625874 |
| Si24 | O85 | 1.604222 |
| Si25 | O93 | 1.644114 |
| Si25 | O79 | 1.635532 |
| Si25 | O76 | 1.632552 |
| Si25 | O56 | 1.587565 |
| Si26 | O91 | 1.647088 |
| Si26 | O88 | 1.632668 |
| Si26 | O66 | 1.616623 |
| Si26 | O93 | 1.594007 |
| O27 | H107 | 0.984884 |
| O30 | Al97 | 1.787624 |
| O31 | H108 | 0.966918 |
| O32 | H109 | 0.973979 |
| O33 | H110 | 0.972101 |
| O37 | H111 | 0.985137 |
| O38 | H112 | 0.981429 |
| O40 | H113 | 0.973249 |
| O42 | H114 | 0.967828 |
| O45 | H115 | 0.982897 |
| O46 | H116 | 0.961034 |
| O47 | H117 | 0.958079 |
| O49 | H118 | 0.973427 |
| O50 | H119 | 0.975755 |
| O52 | H120 | 0.962040 |
| O53 | H121 | 0.980752 |
| O56 | Al97 | 1.717430 |
| O62 | Al98 | 1.768559 |
| O65 | Al97 | 1.697386 |
| O67 | Al98 | 1.693894 |
| O73 | Ag99 | 2.311576 |
| O73 | Al98 | 1.733240 |
| O74 | Al97 | 1.726684 |
| O77 | H122 | 0.983663 |
| O78 | H123 | 0.974175 |
| O79 | H124 | 0.975769 |
| O80 | H125 | 0.958022 |
| O81 | H126 | 0.972094 |
| O82 | H127 | 0.960877 |
| O83 | H128 | 0.965802 |
| O84 | H129 | 0.965959 |
| O86 | H130 | 0.959617 |
| O87 | H131 | 0.977253 |
| O90 | H132 | 0.980221 |
| O91 | H133 | 0.966516 |
| O94 | Al98 | 1.723972 |
| O95 | H134 | 0.983649 |
| Al98 | Ag99 | 2.767992 |
| Ag99 | O101 | 2.142293 |
| Sn100 | O101 | 2.144221 |
| C102 | H104 | 1.166764 |
| C102 | H106 | 1.083781 |
| C102 | H103 | 1.083571 |
| C102 | H105 | 1.082931 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -13760.26178833 | Eh |
| Nuclear Repulsion | 43325.53651711 | Eh |
| Electronic Energy | -57085.79830545 | Eh |
| One Electron Energy | -105442.68750578 | Eh |
| Two Electron Energy | 48356.88920033 | Eh |
| Potential Energy | -27233.70232566 | Eh |
| Kinetic Energy | 13473.44053733 | Eh |
| Virial Ratio | 2.02128790 | |
| Dispersion correction | -0.273555896 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 177.10261 | -182.37632 | -5.27371 |
| y | -38.47990 | 37.18769 | -1.29221 |
| z | 99.59719 | -96.62833 | 2.96886 |
| μ [Debye] | 15.72960 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -13760.26178833 | Eh |
| Nuclear Repulsion | 43325.53651711 | Eh |
| <S^2> | 0.753 | (expected value: 0.75) |
| Dispersion correction | -0.273555896 | Eh |
Report data
This HTML file
