GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cosn_2oh_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303703 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CoO72Si26Sn |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.635957 |
| Si1 | O46 | 1.633171 |
| Si1 | O40 | 1.607605 |
| Si1 | O73 | 1.599276 |
| Si2 | O42 | 1.631883 |
| Si2 | O58 | 1.623473 |
| Si2 | O39 | 1.622183 |
| Si2 | O49 | 1.611604 |
| Si3 | O36 | 1.628345 |
| Si3 | O35 | 1.624788 |
| Si3 | O54 | 1.619576 |
| Si3 | O37 | 1.616972 |
| Si4 | O31 | 1.640819 |
| Si4 | O43 | 1.627786 |
| Si4 | O75 | 1.618547 |
| Si4 | O41 | 1.593256 |
| Si5 | O72 | 1.631012 |
| Si5 | O51 | 1.621344 |
| Si5 | O45 | 1.620721 |
| Si5 | O29 | 1.618351 |
| Si6 | O34 | 1.628375 |
| Si6 | O71 | 1.623927 |
| Si6 | O35 | 1.619810 |
| Si6 | O95 | 1.616602 |
| Si7 | O64 | 1.632846 |
| Si7 | O32 | 1.629817 |
| Si7 | O96 | 1.616534 |
| Si7 | O44 | 1.611245 |
| Si8 | O41 | 1.636565 |
| Si8 | O33 | 1.631071 |
| Si8 | O39 | 1.629324 |
| Si8 | O67 | 1.592338 |
| Si9 | O69 | 1.641352 |
| Si9 | O53 | 1.622394 |
| Si9 | O44 | 1.622008 |
| Si9 | O48 | 1.602753 |
| Si10 | O47 | 1.652982 |
| Si10 | O43 | 1.621853 |
| Si10 | O34 | 1.613784 |
| Si10 | O50 | 1.607743 |
| Si11 | O68 | 1.632655 |
| Si11 | O38 | 1.620423 |
| Si11 | O51 | 1.619828 |
| Si11 | O28 | 1.617751 |
| Si12 | O52 | 1.639917 |
| Si12 | O96 | 1.631692 |
| Si12 | O29 | 1.627674 |
| Si12 | O27 | 1.602679 |
| Si13 | O63 | 1.629775 |
| Si13 | O57 | 1.629725 |
| Si13 | O68 | 1.611978 |
| Si13 | O55 | 1.609531 |
| Si14 | O61 | 1.633676 |
| Si14 | O66 | 1.625393 |
| Si14 | O54 | 1.617683 |
| Si14 | O74 | 1.589793 |
| Si15 | O57 | 1.642694 |
| Si15 | O59 | 1.621749 |
| Si15 | O30 | 1.615620 |
| Si15 | O60 | 1.596063 |
| Si16 | O63 | 1.626917 |
| Si16 | O70 | 1.621763 |
| Si16 | O64 | 1.615588 |
| Si16 | O72 | 1.614640 |
| Si17 | O75 | 1.618590 |
| Si17 | O61 | 1.618243 |
| Si17 | O71 | 1.614277 |
| Si17 | O94 | 1.611193 |
| Si18 | O62 | 1.631256 |
| Si18 | O58 | 1.619691 |
| Si18 | O70 | 1.619162 |
| Si18 | O69 | 1.606408 |
| Si19 | O55 | 1.633537 |
| Si19 | O78 | 1.628349 |
| Si19 | O89 | 1.615525 |
| Si19 | O92 | 1.606894 |
| Si20 | O83 | 1.631787 |
| Si20 | O59 | 1.621567 |
| Si20 | O76 | 1.619003 |
| Si20 | O81 | 1.614830 |
| Si21 | O85 | 1.641357 |
| Si21 | O86 | 1.635156 |
| Si21 | O84 | 1.609698 |
| Si21 | O65 | 1.592846 |
| Si22 | O80 | 1.654310 |
| Si22 | O88 | 1.619980 |
| Si22 | O36 | 1.615047 |
| Si22 | O87 | 1.608753 |
| Si23 | O82 | 1.640207 |
| Si23 | O89 | 1.629832 |
| Si23 | O28 | 1.627479 |
| Si23 | O77 | 1.602077 |
| Si24 | O60 | 1.641393 |
| Si24 | O92 | 1.623413 |
| Si24 | O90 | 1.622538 |
| Si24 | O85 | 1.596895 |
| Si25 | O93 | 1.643111 |
| Si25 | O79 | 1.633811 |
| Si25 | O76 | 1.633760 |
| Si25 | O56 | 1.585125 |
| Si26 | O91 | 1.644986 |
| Si26 | O88 | 1.630293 |
| Si26 | O66 | 1.618098 |
| Si26 | O93 | 1.592647 |
| O27 | H105 | 0.985409 |
| O30 | Al97 | 1.766212 |
| O31 | H106 | 0.962919 |
| O32 | H107 | 0.972175 |
| O33 | H108 | 0.969581 |
| O37 | H109 | 0.986970 |
| O38 | H110 | 0.980951 |
| O40 | H111 | 0.963993 |
| O42 | H112 | 0.961927 |
| O45 | H113 | 0.981660 |
| O46 | H114 | 0.956772 |
| O47 | H115 | 0.958178 |
| O49 | H116 | 0.972113 |
| O50 | H117 | 0.975059 |
| O52 | H118 | 0.961759 |
| O53 | H119 | 0.975177 |
| O56 | Al97 | 1.720268 |
| O62 | Co99 | 1.969262 |
| O62 | Al98 | 1.779121 |
| O65 | Al97 | 1.685288 |
| O67 | Al98 | 1.699830 |
| O73 | Al98 | 1.679785 |
| O74 | Al97 | 1.749895 |
| O77 | H120 | 0.983479 |
| O78 | H121 | 0.970984 |
| O79 | H122 | 0.971629 |
| O80 | H123 | 0.957909 |
| O81 | H124 | 0.972103 |
| O82 | H125 | 0.962228 |
| O83 | H126 | 0.960882 |
| O84 | H127 | 0.964924 |
| O86 | H128 | 0.957649 |
| O87 | H129 | 0.976954 |
| O90 | H130 | 0.973234 |
| O91 | H131 | 0.964452 |
| O94 | Al98 | 1.760440 |
| O95 | H132 | 0.985938 |
| Al98 | Co99 | 2.602287 |
| Co99 | O101 | 2.143833 |
| Co99 | O104 | 1.906435 |
| Sn100 | O104 | 2.282803 |
| Sn100 | O101 | 2.259022 |
| O101 | H103 | 0.957946 |
| H102 | O104 | 0.963426 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15031.63862097 | Eh |
| Nuclear Repulsion | 44282.39172353 | Eh |
| Electronic Energy | -59314.03034450 | Eh |
| One Electron Energy | -109055.80053553 | Eh |
| Two Electron Energy | 49741.77019103 | Eh |
| Potential Energy | -29865.27985415 | Eh |
| Kinetic Energy | 14833.64123318 | Eh |
| Virial Ratio | 2.01334786 | |
| Dispersion correction | -0.267336635 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -90.97970 | 87.93350 | -3.04619 |
| y | 26.84466 | -27.77192 | -0.92726 |
| z | -10.13074 | 13.04555 | 2.91481 |
| μ [Debye] | 10.97257 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15031.63862097 | Eh |
| Nuclear Repulsion | 44282.39172353 | Eh |
| <S^2> | 3.754 | (expected value: 3.75) |
| Dispersion correction | -0.267336635 | Eh |
Report data
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