GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_wto1_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303690 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CoO72Si26Sn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.640685 |
| Si1 | O46 | 1.635511 |
| Si1 | O40 | 1.606786 |
| Si1 | O73 | 1.594340 |
| Si2 | O42 | 1.636151 |
| Si2 | O39 | 1.622374 |
| Si2 | O58 | 1.621609 |
| Si2 | O49 | 1.610816 |
| Si3 | O36 | 1.629685 |
| Si3 | O35 | 1.625117 |
| Si3 | O37 | 1.617958 |
| Si3 | O54 | 1.611289 |
| Si4 | O31 | 1.641060 |
| Si4 | O43 | 1.628989 |
| Si4 | O75 | 1.615060 |
| Si4 | O41 | 1.594089 |
| Si5 | O72 | 1.627691 |
| Si5 | O51 | 1.623477 |
| Si5 | O45 | 1.616709 |
| Si5 | O29 | 1.614881 |
| Si6 | O34 | 1.627801 |
| Si6 | O71 | 1.620461 |
| Si6 | O35 | 1.619241 |
| Si6 | O95 | 1.615772 |
| Si7 | O64 | 1.633979 |
| Si7 | O32 | 1.631970 |
| Si7 | O96 | 1.617544 |
| Si7 | O44 | 1.605096 |
| Si8 | O41 | 1.639548 |
| Si8 | O33 | 1.631167 |
| Si8 | O39 | 1.628249 |
| Si8 | O67 | 1.590321 |
| Si9 | O69 | 1.632921 |
| Si9 | O44 | 1.629068 |
| Si9 | O53 | 1.625177 |
| Si9 | O48 | 1.602541 |
| Si10 | O47 | 1.653619 |
| Si10 | O43 | 1.619555 |
| Si10 | O34 | 1.612641 |
| Si10 | O50 | 1.608333 |
| Si11 | O68 | 1.630400 |
| Si11 | O28 | 1.618706 |
| Si11 | O38 | 1.617270 |
| Si11 | O51 | 1.617083 |
| Si12 | O52 | 1.640200 |
| Si12 | O96 | 1.628592 |
| Si12 | O29 | 1.626140 |
| Si12 | O27 | 1.600619 |
| Si13 | O63 | 1.630509 |
| Si13 | O55 | 1.620681 |
| Si13 | O57 | 1.613726 |
| Si13 | O68 | 1.604473 |
| Si14 | O66 | 1.627635 |
| Si14 | O54 | 1.622151 |
| Si14 | O61 | 1.618279 |
| Si14 | O74 | 1.587845 |
| Si15 | O57 | 1.630831 |
| Si15 | O60 | 1.619236 |
| Si15 | O30 | 1.617108 |
| Si15 | O59 | 1.611655 |
| Si16 | O63 | 1.639285 |
| Si16 | O70 | 1.611107 |
| Si16 | O64 | 1.610897 |
| Si16 | O72 | 1.609650 |
| Si17 | O75 | 1.622141 |
| Si17 | O94 | 1.615345 |
| Si17 | O71 | 1.613140 |
| Si17 | O61 | 1.612489 |
| Si18 | O70 | 1.629130 |
| Si18 | O62 | 1.625367 |
| Si18 | O58 | 1.619065 |
| Si18 | O69 | 1.610741 |
| Si19 | O78 | 1.633145 |
| Si19 | O55 | 1.632840 |
| Si19 | O89 | 1.610782 |
| Si19 | O92 | 1.610452 |
| Si20 | O83 | 1.636708 |
| Si20 | O59 | 1.623033 |
| Si20 | O76 | 1.619438 |
| Si20 | O81 | 1.610020 |
| Si21 | O85 | 1.641831 |
| Si21 | O86 | 1.623773 |
| Si21 | O84 | 1.621219 |
| Si21 | O65 | 1.606353 |
| Si22 | O80 | 1.654227 |
| Si22 | O88 | 1.619192 |
| Si22 | O36 | 1.613063 |
| Si22 | O87 | 1.609302 |
| Si23 | O82 | 1.637074 |
| Si23 | O89 | 1.635612 |
| Si23 | O28 | 1.623178 |
| Si23 | O77 | 1.601099 |
| Si24 | O92 | 1.625490 |
| Si24 | O60 | 1.624912 |
| Si24 | O90 | 1.619253 |
| Si24 | O85 | 1.615859 |
| Si25 | O79 | 1.634497 |
| Si25 | O93 | 1.633975 |
| Si25 | O76 | 1.630848 |
| Si25 | O56 | 1.590842 |
| Si26 | O91 | 1.645754 |
| Si26 | O88 | 1.631477 |
| Si26 | O66 | 1.611127 |
| Si26 | O93 | 1.596385 |
| O27 | H105 | 0.980142 |
| O30 | Al97 | 1.774643 |
| O31 | H106 | 0.963669 |
| O32 | H107 | 0.973324 |
| O33 | H108 | 0.969654 |
| O37 | H109 | 0.982949 |
| O38 | H110 | 0.979713 |
| O40 | H111 | 0.963488 |
| O42 | H112 | 0.964231 |
| O45 | H113 | 0.977590 |
| O46 | H114 | 0.957564 |
| O47 | H115 | 0.957657 |
| O49 | H116 | 0.969975 |
| O50 | H117 | 0.973717 |
| O52 | H118 | 0.960227 |
| O53 | H119 | 0.979277 |
| O56 | Al97 | 1.696141 |
| O62 | Co99 | 2.025420 |
| O62 | Al98 | 1.779949 |
| O65 | Al97 | 1.734506 |
| O67 | Al98 | 1.704795 |
| O73 | Al98 | 1.679554 |
| O74 | Al97 | 1.708897 |
| O77 | H120 | 0.982206 |
| O78 | H121 | 0.972467 |
| O79 | H122 | 0.970796 |
| O80 | H123 | 0.957026 |
| O81 | H124 | 0.970561 |
| O82 | H125 | 0.959393 |
| O83 | H126 | 0.964014 |
| O84 | H127 | 0.973354 |
| O86 | H128 | 0.959213 |
| O87 | H129 | 0.973462 |
| O90 | H130 | 0.973487 |
| O91 | H131 | 0.967073 |
| O94 | Co99 | 2.066246 |
| O94 | Al98 | 1.752866 |
| O95 | H132 | 0.981153 |
| Al98 | Co99 | 2.659048 |
| Co99 | O101 | 2.021583 |
| Co99 | O104 | 1.827286 |
| Sn100 | O104 | 1.925949 |
| O101 | H103 | 0.980907 |
| O101 | H102 | 0.968554 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15031.62453707 | Eh |
| Nuclear Repulsion | 44209.24430040 | Eh |
| Electronic Energy | -59240.86883747 | Eh |
| One Electron Energy | -108911.69717471 | Eh |
| Two Electron Energy | 49670.82833724 | Eh |
| Potential Energy | -29865.45504683 | Eh |
| Kinetic Energy | 14833.83050976 | Eh |
| Virial Ratio | 2.01333398 | |
| Dispersion correction | -0.268785534 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 76.76854 | -80.40717 | -3.63863 |
| y | 178.18181 | -181.21810 | -3.03629 |
| z | 60.12588 | -56.72146 | 3.40443 |
| μ [Debye] | 14.83174 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15031.62453707 | Eh |
| Nuclear Repulsion | 44209.2443004 | Eh |
| <S^2> | 1.44 | (expected value: 0.75) |
| Dispersion correction | -0.268785534 | Eh |
Report data
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