GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_rc1_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303786 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CdCoO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.635419 |
| Si1 | O48 | 1.635359 |
| Si1 | O73 | 1.605388 |
| Si1 | O40 | 1.602290 |
| Si2 | O42 | 1.635613 |
| Si2 | O39 | 1.626364 |
| Si2 | O58 | 1.622524 |
| Si2 | O49 | 1.608764 |
| Si3 | O36 | 1.628331 |
| Si3 | O35 | 1.626562 |
| Si3 | O37 | 1.615548 |
| Si3 | O54 | 1.613676 |
| Si4 | O31 | 1.638890 |
| Si4 | O43 | 1.625054 |
| Si4 | O75 | 1.614580 |
| Si4 | O41 | 1.596200 |
| Si5 | O72 | 1.633381 |
| Si5 | O45 | 1.621284 |
| Si5 | O51 | 1.621223 |
| Si5 | O29 | 1.617116 |
| Si6 | O34 | 1.631205 |
| Si6 | O71 | 1.625610 |
| Si6 | O35 | 1.617297 |
| Si6 | O95 | 1.616882 |
| Si7 | O64 | 1.630981 |
| Si7 | O32 | 1.627983 |
| Si7 | O96 | 1.617266 |
| Si7 | O44 | 1.611452 |
| Si8 | O41 | 1.630147 |
| Si8 | O33 | 1.627765 |
| Si8 | O39 | 1.624693 |
| Si8 | O67 | 1.595599 |
| Si9 | O69 | 1.637058 |
| Si9 | O53 | 1.623304 |
| Si9 | O44 | 1.619605 |
| Si9 | O48 | 1.606783 |
| Si10 | O47 | 1.652859 |
| Si10 | O43 | 1.622214 |
| Si10 | O34 | 1.612603 |
| Si10 | O50 | 1.608270 |
| Si11 | O68 | 1.628327 |
| Si11 | O51 | 1.620489 |
| Si11 | O38 | 1.618294 |
| Si11 | O28 | 1.614889 |
| Si12 | O52 | 1.639970 |
| Si12 | O96 | 1.631156 |
| Si12 | O29 | 1.627156 |
| Si12 | O27 | 1.602488 |
| Si13 | O63 | 1.642833 |
| Si13 | O55 | 1.614114 |
| Si13 | O57 | 1.612718 |
| Si13 | O68 | 1.605756 |
| Si14 | O61 | 1.629164 |
| Si14 | O66 | 1.623284 |
| Si14 | O54 | 1.619490 |
| Si14 | O74 | 1.585308 |
| Si15 | O57 | 1.629252 |
| Si15 | O30 | 1.623215 |
| Si15 | O59 | 1.616522 |
| Si15 | O60 | 1.609646 |
| Si16 | O63 | 1.634449 |
| Si16 | O70 | 1.624058 |
| Si16 | O64 | 1.612030 |
| Si16 | O72 | 1.611896 |
| Si17 | O94 | 1.621529 |
| Si17 | O75 | 1.620642 |
| Si17 | O71 | 1.614973 |
| Si17 | O61 | 1.604246 |
| Si18 | O62 | 1.642811 |
| Si18 | O58 | 1.618461 |
| Si18 | O70 | 1.616618 |
| Si18 | O69 | 1.608147 |
| Si19 | O55 | 1.634019 |
| Si19 | O78 | 1.630421 |
| Si19 | O89 | 1.614676 |
| Si19 | O92 | 1.606971 |
| Si20 | O83 | 1.635893 |
| Si20 | O76 | 1.622052 |
| Si20 | O59 | 1.621278 |
| Si20 | O81 | 1.610710 |
| Si21 | O85 | 1.647247 |
| Si21 | O86 | 1.633791 |
| Si21 | O84 | 1.609593 |
| Si21 | O65 | 1.593088 |
| Si22 | O80 | 1.655150 |
| Si22 | O88 | 1.618376 |
| Si22 | O36 | 1.614491 |
| Si22 | O87 | 1.609097 |
| Si23 | O82 | 1.638728 |
| Si23 | O89 | 1.630595 |
| Si23 | O28 | 1.625478 |
| Si23 | O77 | 1.600990 |
| Si24 | O60 | 1.633510 |
| Si24 | O92 | 1.628123 |
| Si24 | O90 | 1.622893 |
| Si24 | O85 | 1.603708 |
| Si25 | O93 | 1.643482 |
| Si25 | O79 | 1.632367 |
| Si25 | O76 | 1.632025 |
| Si25 | O56 | 1.587768 |
| Si26 | O91 | 1.644389 |
| Si26 | O88 | 1.631901 |
| Si26 | O66 | 1.615443 |
| Si26 | O93 | 1.593457 |
| O27 | H108 | 0.984596 |
| O30 | Cd100 | 2.380566 |
| O30 | Al97 | 1.771288 |
| O31 | H109 | 0.962322 |
| O32 | H110 | 0.973004 |
| O33 | H111 | 0.966744 |
| O37 | H112 | 0.983105 |
| O38 | H113 | 0.979578 |
| O40 | H114 | 0.964647 |
| O42 | H115 | 0.966682 |
| O45 | H116 | 0.983981 |
| O46 | H117 | 0.960286 |
| O47 | H118 | 0.959024 |
| O49 | H119 | 0.971701 |
| O50 | H120 | 0.975867 |
| O52 | H121 | 0.962542 |
| O53 | H122 | 0.979092 |
| O56 | Al97 | 1.714185 |
| O62 | Co99 | 1.931080 |
| O62 | Al98 | 1.805960 |
| O65 | Al97 | 1.694744 |
| O67 | Al98 | 1.674930 |
| O73 | Al98 | 1.688185 |
| O74 | Al97 | 1.729540 |
| O77 | H123 | 0.981011 |
| O78 | H124 | 0.972881 |
| O79 | H125 | 0.972645 |
| O80 | H126 | 0.957104 |
| O81 | H127 | 0.969934 |
| O82 | H128 | 0.960395 |
| O83 | H129 | 0.964094 |
| O84 | H130 | 0.965506 |
| O86 | H131 | 0.959478 |
| O87 | H132 | 0.976875 |
| O90 | H133 | 0.976739 |
| O91 | H134 | 0.965519 |
| O94 | Co99 | 2.107804 |
| O94 | Al98 | 1.757740 |
| O95 | H135 | 0.985631 |
| Al98 | Co99 | 2.491274 |
| Co99 | Cd100 | 2.486562 |
| Co99 | O102 | 1.737167 |
| Co99 | O101 | 1.639995 |
| O101 | O102 | 1.368269 |
| C103 | H107 | 1.101045 |
| C103 | H105 | 1.096604 |
| C103 | H106 | 1.086920 |
| C103 | H104 | 1.085272 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15024.13269256 | Eh |
| Nuclear Repulsion | 44828.18441106 | Eh |
| Electronic Energy | -59852.31710361 | Eh |
| One Electron Energy | -110116.95541499 | Eh |
| Two Electron Energy | 50264.63831138 | Eh |
| Potential Energy | -29878.81380029 | Eh |
| Kinetic Energy | 14854.68110774 | Eh |
| Virial Ratio | 2.01140729 | |
| Dispersion correction | -0.272822365 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.43610 | -15.15643 | -3.72033 |
| y | 41.36997 | -42.71146 | -1.34149 |
| z | 14.46587 | -11.51666 | 2.94920 |
| μ [Debye] | 12.53965 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15024.13269256 | Eh |
| Nuclear Repulsion | 44828.18441106 | Eh |
| <S^2> | 0.771 | (expected value: 0.75) |
| Dispersion correction | -0.272822365 | Eh |
Report data
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