GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_ba_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303702 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoO70Si26Sn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639919 |
| Si1 | O46 | 1.635684 |
| Si1 | O40 | 1.609287 |
| Si1 | O73 | 1.594703 |
| Si2 | O42 | 1.635603 |
| Si2 | O39 | 1.625011 |
| Si2 | O58 | 1.619155 |
| Si2 | O49 | 1.611259 |
| Si3 | O36 | 1.628596 |
| Si3 | O35 | 1.621974 |
| Si3 | O54 | 1.621779 |
| Si3 | O37 | 1.617984 |
| Si4 | O31 | 1.641830 |
| Si4 | O43 | 1.630966 |
| Si4 | O75 | 1.621859 |
| Si4 | O41 | 1.588800 |
| Si5 | O72 | 1.626707 |
| Si5 | O51 | 1.624334 |
| Si5 | O45 | 1.619784 |
| Si5 | O29 | 1.616134 |
| Si6 | O34 | 1.623903 |
| Si6 | O35 | 1.621711 |
| Si6 | O71 | 1.617585 |
| Si6 | O95 | 1.613930 |
| Si7 | O32 | 1.633259 |
| Si7 | O64 | 1.630875 |
| Si7 | O96 | 1.617424 |
| Si7 | O44 | 1.606067 |
| Si8 | O41 | 1.646880 |
| Si8 | O33 | 1.632998 |
| Si8 | O39 | 1.627896 |
| Si8 | O67 | 1.587839 |
| Si9 | O69 | 1.632630 |
| Si9 | O44 | 1.627644 |
| Si9 | O53 | 1.624712 |
| Si9 | O48 | 1.602899 |
| Si10 | O47 | 1.653138 |
| Si10 | O43 | 1.618267 |
| Si10 | O34 | 1.614414 |
| Si10 | O50 | 1.606871 |
| Si11 | O68 | 1.629624 |
| Si11 | O38 | 1.619177 |
| Si11 | O28 | 1.617531 |
| Si11 | O51 | 1.617000 |
| Si12 | O52 | 1.640924 |
| Si12 | O96 | 1.628443 |
| Si12 | O29 | 1.625993 |
| Si12 | O27 | 1.601672 |
| Si13 | O63 | 1.627009 |
| Si13 | O55 | 1.619614 |
| Si13 | O57 | 1.618121 |
| Si13 | O68 | 1.604367 |
| Si14 | O61 | 1.621714 |
| Si14 | O66 | 1.619156 |
| Si14 | O54 | 1.618797 |
| Si14 | O74 | 1.607671 |
| Si15 | O30 | 1.638002 |
| Si15 | O57 | 1.618287 |
| Si15 | O60 | 1.611395 |
| Si15 | O59 | 1.610151 |
| Si16 | O63 | 1.638690 |
| Si16 | O64 | 1.615994 |
| Si16 | O72 | 1.612976 |
| Si16 | O70 | 1.611061 |
| Si17 | O61 | 1.634013 |
| Si17 | O75 | 1.617077 |
| Si17 | O71 | 1.610748 |
| Si17 | O94 | 1.595027 |
| Si18 | O70 | 1.627232 |
| Si18 | O62 | 1.622288 |
| Si18 | O58 | 1.621360 |
| Si18 | O69 | 1.610591 |
| Si19 | O78 | 1.631809 |
| Si19 | O55 | 1.629711 |
| Si19 | O89 | 1.611813 |
| Si19 | O92 | 1.609710 |
| Si20 | O83 | 1.634454 |
| Si20 | O76 | 1.621554 |
| Si20 | O59 | 1.619832 |
| Si20 | O81 | 1.608692 |
| Si21 | O85 | 1.640575 |
| Si21 | O86 | 1.633566 |
| Si21 | O84 | 1.610107 |
| Si21 | O65 | 1.606544 |
| Si22 | O80 | 1.653800 |
| Si22 | O88 | 1.620017 |
| Si22 | O36 | 1.614063 |
| Si22 | O87 | 1.608689 |
| Si23 | O82 | 1.637871 |
| Si23 | O89 | 1.632064 |
| Si23 | O28 | 1.623388 |
| Si23 | O77 | 1.601367 |
| Si24 | O60 | 1.634106 |
| Si24 | O92 | 1.622317 |
| Si24 | O90 | 1.620685 |
| Si24 | O85 | 1.609032 |
| Si25 | O93 | 1.636768 |
| Si25 | O79 | 1.631271 |
| Si25 | O76 | 1.626247 |
| Si25 | O56 | 1.592687 |
| Si26 | O91 | 1.641220 |
| Si26 | O88 | 1.628567 |
| Si26 | O66 | 1.617922 |
| Si26 | O93 | 1.594373 |
| O27 | H101 | 0.981600 |
| O30 | Sn100 | 2.380263 |
| O30 | Al97 | 1.804753 |
| O31 | H102 | 0.963882 |
| O32 | H103 | 0.972621 |
| O33 | H104 | 0.971935 |
| O37 | H105 | 0.985403 |
| O38 | H106 | 0.980317 |
| O40 | H107 | 0.963944 |
| O42 | H108 | 0.963589 |
| O45 | H109 | 0.981065 |
| O46 | H110 | 0.959294 |
| O47 | H111 | 0.956391 |
| O49 | H112 | 0.969511 |
| O50 | H113 | 0.971994 |
| O52 | H114 | 0.961112 |
| O53 | H115 | 0.977600 |
| O56 | Al97 | 1.690151 |
| O62 | Co99 | 2.089478 |
| O62 | Al98 | 1.776559 |
| O65 | Al97 | 1.707988 |
| O67 | Al98 | 1.715542 |
| O73 | Al98 | 1.684789 |
| O74 | Al97 | 1.748676 |
| O77 | H116 | 0.981047 |
| O78 | H117 | 0.972351 |
| O79 | H118 | 0.970989 |
| O80 | H119 | 0.958990 |
| O81 | H120 | 0.968642 |
| O82 | H121 | 0.960076 |
| O83 | H122 | 0.962049 |
| O84 | H123 | 0.966624 |
| O86 | H124 | 0.963386 |
| O87 | H125 | 0.976964 |
| O90 | H126 | 0.973793 |
| O91 | H127 | 0.965285 |
| O94 | Al98 | 1.747933 |
| O95 | H128 | 0.980388 |
| Co99 | Sn100 | 2.816450 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14880.16645424 | Eh |
| Nuclear Repulsion | 42512.05980036 | Eh |
| Electronic Energy | -57392.22625461 | Eh |
| One Electron Energy | -105314.41919358 | Eh |
| Two Electron Energy | 47922.19293898 | Eh |
| Potential Energy | -29563.55277520 | Eh |
| Kinetic Energy | 14683.38632096 | Eh |
| Virial Ratio | 2.01340155 | |
| Dispersion correction | -0.256989790 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.69542 | -44.22545 | -2.53003 |
| y | 118.35655 | -120.47116 | -2.11461 |
| z | 45.91870 | -43.88963 | 2.02907 |
| μ [Debye] | 9.84099 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14880.16645424 | Eh |
| Nuclear Repulsion | 42512.05980036 | Eh |
| <S^2> | 3.762 | (expected value: 3.75) |
| Dispersion correction | -0.256989790 | Eh |
Report data
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