GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_fa3_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303698 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoO73Si26Sn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.637023 |
| Si1 | O46 | 1.633371 |
| Si1 | O40 | 1.604078 |
| Si1 | O73 | 1.603107 |
| Si2 | O42 | 1.632146 |
| Si2 | O58 | 1.625151 |
| Si2 | O39 | 1.621822 |
| Si2 | O49 | 1.605790 |
| Si3 | O36 | 1.629220 |
| Si3 | O35 | 1.625264 |
| Si3 | O54 | 1.614281 |
| Si3 | O37 | 1.612843 |
| Si4 | O31 | 1.638997 |
| Si4 | O43 | 1.628616 |
| Si4 | O75 | 1.617633 |
| Si4 | O41 | 1.599051 |
| Si5 | O72 | 1.629360 |
| Si5 | O51 | 1.618276 |
| Si5 | O45 | 1.617693 |
| Si5 | O29 | 1.617071 |
| Si6 | O34 | 1.633678 |
| Si6 | O71 | 1.624105 |
| Si6 | O35 | 1.617785 |
| Si6 | O95 | 1.617680 |
| Si7 | O64 | 1.632161 |
| Si7 | O32 | 1.628574 |
| Si7 | O96 | 1.613468 |
| Si7 | O44 | 1.612553 |
| Si8 | O41 | 1.633308 |
| Si8 | O33 | 1.630662 |
| Si8 | O39 | 1.628294 |
| Si8 | O67 | 1.596465 |
| Si9 | O69 | 1.642598 |
| Si9 | O53 | 1.620464 |
| Si9 | O44 | 1.617686 |
| Si9 | O48 | 1.602659 |
| Si10 | O47 | 1.652284 |
| Si10 | O43 | 1.626946 |
| Si10 | O34 | 1.612711 |
| Si10 | O50 | 1.608715 |
| Si11 | O68 | 1.630933 |
| Si11 | O51 | 1.622286 |
| Si11 | O38 | 1.618601 |
| Si11 | O28 | 1.616434 |
| Si12 | O52 | 1.637656 |
| Si12 | O96 | 1.632640 |
| Si12 | O29 | 1.625334 |
| Si12 | O27 | 1.600919 |
| Si13 | O63 | 1.633728 |
| Si13 | O57 | 1.625183 |
| Si13 | O68 | 1.612416 |
| Si13 | O55 | 1.609993 |
| Si14 | O61 | 1.622005 |
| Si14 | O66 | 1.621867 |
| Si14 | O54 | 1.619542 |
| Si14 | O74 | 1.589265 |
| Si15 | O57 | 1.638494 |
| Si15 | O59 | 1.617594 |
| Si15 | O30 | 1.613896 |
| Si15 | O60 | 1.596891 |
| Si16 | O70 | 1.631791 |
| Si16 | O63 | 1.618254 |
| Si16 | O64 | 1.612025 |
| Si16 | O72 | 1.608236 |
| Si17 | O94 | 1.637950 |
| Si17 | O71 | 1.622696 |
| Si17 | O75 | 1.614884 |
| Si17 | O61 | 1.592564 |
| Si18 | O62 | 1.649582 |
| Si18 | O58 | 1.616577 |
| Si18 | O70 | 1.615678 |
| Si18 | O69 | 1.597765 |
| Si19 | O55 | 1.634613 |
| Si19 | O78 | 1.629282 |
| Si19 | O89 | 1.615685 |
| Si19 | O92 | 1.606494 |
| Si20 | O83 | 1.634135 |
| Si20 | O59 | 1.623214 |
| Si20 | O76 | 1.618245 |
| Si20 | O81 | 1.613317 |
| Si21 | O85 | 1.643190 |
| Si21 | O86 | 1.634690 |
| Si21 | O84 | 1.609419 |
| Si21 | O65 | 1.591524 |
| Si22 | O80 | 1.652757 |
| Si22 | O88 | 1.620084 |
| Si22 | O36 | 1.614551 |
| Si22 | O87 | 1.609124 |
| Si23 | O82 | 1.640220 |
| Si23 | O89 | 1.629179 |
| Si23 | O28 | 1.627181 |
| Si23 | O77 | 1.601376 |
| Si24 | O60 | 1.642087 |
| Si24 | O92 | 1.625551 |
| Si24 | O90 | 1.622863 |
| Si24 | O85 | 1.596463 |
| Si25 | O93 | 1.643376 |
| Si25 | O76 | 1.635345 |
| Si25 | O79 | 1.635199 |
| Si25 | O56 | 1.586496 |
| Si26 | O91 | 1.644355 |
| Si26 | O88 | 1.632778 |
| Si26 | O66 | 1.617775 |
| Si26 | O93 | 1.595629 |
| O27 | H109 | 0.981096 |
| O30 | Al97 | 1.766476 |
| O31 | H110 | 0.964115 |
| O32 | H111 | 0.972142 |
| O33 | H112 | 0.974431 |
| O37 | H113 | 0.978116 |
| O38 | H114 | 0.979238 |
| O40 | H115 | 0.960919 |
| O42 | H116 | 0.961208 |
| O45 | H117 | 0.977975 |
| O46 | H118 | 0.962658 |
| O47 | H119 | 0.958852 |
| O49 | H120 | 0.968647 |
| O50 | H121 | 0.975136 |
| O52 | H122 | 0.960182 |
| O53 | H123 | 0.975264 |
| O56 | Al97 | 1.721282 |
| O62 | Co99 | 1.839870 |
| O62 | Al98 | 1.789829 |
| O65 | Al97 | 1.684177 |
| O67 | Al98 | 1.706021 |
| O73 | Al98 | 1.667136 |
| O74 | Al97 | 1.745758 |
| O77 | H124 | 0.982457 |
| O78 | H125 | 0.972065 |
| O79 | H126 | 0.973831 |
| O80 | H127 | 0.954339 |
| O81 | H128 | 0.971864 |
| O82 | H129 | 0.961887 |
| O83 | H130 | 0.964102 |
| O84 | H131 | 0.964935 |
| O86 | H132 | 0.957995 |
| O87 | H133 | 0.975498 |
| O90 | H134 | 0.974939 |
| O91 | H135 | 0.965592 |
| O94 | Co99 | 1.953815 |
| O94 | Al98 | 1.758105 |
| O95 | H136 | 0.986675 |
| Al98 | Co99 | 2.565868 |
| Co99 | Sn100 | 2.886686 |
| Co99 | O101 | 2.094378 |
| Co99 | O107 | 1.835918 |
| Co99 | O108 | 1.572868 |
| Sn100 | O108 | 2.383196 |
| Sn100 | O101 | 2.285925 |
| O101 | C102 | 1.416726 |
| C102 | H103 | 1.106390 |
| C102 | H105 | 1.096988 |
| C102 | H106 | 1.095446 |
| H104 | O107 | 0.966335 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15145.88472716 | Eh |
| Nuclear Repulsion | 45912.69243524 | Eh |
| Electronic Energy | -61058.57716240 | Eh |
| One Electron Energy | -112463.29934568 | Eh |
| Two Electron Energy | 51404.72218327 | Eh |
| Potential Energy | -30093.24682927 | Eh |
| Kinetic Energy | 14947.36210211 | Eh |
| Virial Ratio | 2.01328145 | |
| Dispersion correction | -0.279191345 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -106.64940 | 102.96736 | -3.68204 |
| y | 15.59300 | -16.49614 | -0.90314 |
| z | -9.07024 | 12.49697 | 3.42673 |
| μ [Debye] | 12.98946 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15145.88472716 | Eh |
| Nuclear Repulsion | 45912.69243524 | Eh |
| <S^2> | 3.763 | (expected value: 3.75) |
| Dispersion correction | -0.279191345 | Eh |
Report data
This HTML file
