GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_o1_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303789 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CdCoO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.639128 |
| Si1 | O46 | 1.634800 |
| Si1 | O40 | 1.602942 |
| Si1 | O73 | 1.600777 |
| Si2 | O42 | 1.633913 |
| Si2 | O58 | 1.624945 |
| Si2 | O39 | 1.622911 |
| Si2 | O49 | 1.607986 |
| Si3 | O36 | 1.626145 |
| Si3 | O35 | 1.624479 |
| Si3 | O54 | 1.618058 |
| Si3 | O37 | 1.614567 |
| Si4 | O31 | 1.640831 |
| Si4 | O43 | 1.626526 |
| Si4 | O75 | 1.615632 |
| Si4 | O41 | 1.594982 |
| Si5 | O72 | 1.631173 |
| Si5 | O45 | 1.619622 |
| Si5 | O51 | 1.618262 |
| Si5 | O29 | 1.617065 |
| Si6 | O34 | 1.628670 |
| Si6 | O71 | 1.623951 |
| Si6 | O35 | 1.620062 |
| Si6 | O95 | 1.616098 |
| Si7 | O64 | 1.630581 |
| Si7 | O32 | 1.628414 |
| Si7 | O96 | 1.614337 |
| Si7 | O44 | 1.612066 |
| Si8 | O41 | 1.635110 |
| Si8 | O39 | 1.629002 |
| Si8 | O33 | 1.628585 |
| Si8 | O67 | 1.593541 |
| Si9 | O69 | 1.640902 |
| Si9 | O53 | 1.621512 |
| Si9 | O44 | 1.619122 |
| Si9 | O48 | 1.603958 |
| Si10 | O47 | 1.652612 |
| Si10 | O43 | 1.621399 |
| Si10 | O34 | 1.613308 |
| Si10 | O50 | 1.607699 |
| Si11 | O68 | 1.628985 |
| Si11 | O51 | 1.622763 |
| Si11 | O38 | 1.619483 |
| Si11 | O28 | 1.615402 |
| Si12 | O52 | 1.638351 |
| Si12 | O96 | 1.631967 |
| Si12 | O29 | 1.625308 |
| Si12 | O27 | 1.601603 |
| Si13 | O63 | 1.638022 |
| Si13 | O57 | 1.615036 |
| Si13 | O55 | 1.611660 |
| Si13 | O68 | 1.611551 |
| Si14 | O61 | 1.632223 |
| Si14 | O66 | 1.621467 |
| Si14 | O54 | 1.613244 |
| Si14 | O74 | 1.592778 |
| Si15 | O57 | 1.628785 |
| Si15 | O30 | 1.628094 |
| Si15 | O59 | 1.619763 |
| Si15 | O60 | 1.606141 |
| Si16 | O63 | 1.625393 |
| Si16 | O70 | 1.624268 |
| Si16 | O64 | 1.613583 |
| Si16 | O72 | 1.607897 |
| Si17 | O75 | 1.621876 |
| Si17 | O61 | 1.615412 |
| Si17 | O71 | 1.613149 |
| Si17 | O94 | 1.606472 |
| Si18 | O62 | 1.649281 |
| Si18 | O70 | 1.616131 |
| Si18 | O58 | 1.612050 |
| Si18 | O69 | 1.604879 |
| Si19 | O55 | 1.632980 |
| Si19 | O78 | 1.629030 |
| Si19 | O89 | 1.616929 |
| Si19 | O92 | 1.606811 |
| Si20 | O83 | 1.634494 |
| Si20 | O76 | 1.622758 |
| Si20 | O59 | 1.621183 |
| Si20 | O81 | 1.611020 |
| Si21 | O85 | 1.642404 |
| Si21 | O86 | 1.637948 |
| Si21 | O84 | 1.605550 |
| Si21 | O65 | 1.595948 |
| Si22 | O80 | 1.653899 |
| Si22 | O88 | 1.618977 |
| Si22 | O36 | 1.614242 |
| Si22 | O87 | 1.607304 |
| Si23 | O82 | 1.640189 |
| Si23 | O89 | 1.628157 |
| Si23 | O28 | 1.626905 |
| Si23 | O77 | 1.601443 |
| Si24 | O60 | 1.638124 |
| Si24 | O92 | 1.625111 |
| Si24 | O90 | 1.623777 |
| Si24 | O85 | 1.600608 |
| Si25 | O93 | 1.643983 |
| Si25 | O79 | 1.631326 |
| Si25 | O76 | 1.630423 |
| Si25 | O56 | 1.586888 |
| Si26 | O91 | 1.643052 |
| Si26 | O88 | 1.629828 |
| Si26 | O66 | 1.617619 |
| Si26 | O93 | 1.590486 |
| O27 | H102 | 0.982299 |
| O30 | Cd100 | 2.237161 |
| O30 | Al97 | 1.770699 |
| O31 | H103 | 0.963862 |
| O32 | H104 | 0.973103 |
| O33 | H105 | 0.969809 |
| O37 | H106 | 0.983967 |
| O38 | H107 | 0.980604 |
| O40 | H108 | 0.963616 |
| O42 | H109 | 0.964882 |
| O45 | H110 | 0.980530 |
| O46 | H111 | 0.959895 |
| O47 | H112 | 0.958286 |
| O49 | H113 | 0.970208 |
| O50 | H114 | 0.975051 |
| O52 | H115 | 0.961170 |
| O53 | H116 | 0.976713 |
| O56 | Al97 | 1.712895 |
| O62 | Co99 | 1.855431 |
| O62 | Al98 | 1.810629 |
| O65 | Al97 | 1.686590 |
| O67 | Al98 | 1.694296 |
| O73 | Al98 | 1.682617 |
| O74 | Al97 | 1.738055 |
| O77 | H117 | 0.982057 |
| O78 | H118 | 0.972287 |
| O79 | H119 | 0.970394 |
| O80 | H120 | 0.957150 |
| O81 | H121 | 0.969332 |
| O82 | H122 | 0.961391 |
| O83 | H123 | 0.963569 |
| O84 | H124 | 0.963647 |
| O86 | H125 | 0.961792 |
| O87 | H126 | 0.973722 |
| O90 | H127 | 0.977135 |
| O91 | H128 | 0.964069 |
| O94 | Al98 | 1.738084 |
| O95 | H129 | 0.985735 |
| Al98 | Co99 | 2.615940 |
| Co99 | Cd100 | 2.415997 |
| Co99 | O101 | 1.588133 |
| Cd100 | O101 | 2.125951 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14908.69273035 | Eh |
| Nuclear Repulsion | 43180.70617904 | Eh |
| Electronic Energy | -58089.39890939 | Eh |
| One Electron Energy | -106669.98570564 | Eh |
| Two Electron Energy | 48580.58679624 | Eh |
| Potential Energy | -29648.92584591 | Eh |
| Kinetic Energy | 14740.23311556 | Eh |
| Virial Ratio | 2.01142856 | |
| Dispersion correction | -0.258681379 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.25474 | 13.20139 | -3.05336 |
| y | 49.68205 | -50.56811 | -0.88607 |
| z | 32.92525 | -30.21198 | 2.71327 |
| μ [Debye] | 10.62397 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14908.69273035 | Eh |
| Nuclear Repulsion | 43180.70617904 | Eh |
| <S^2> | 3.78 | (expected value: 3.75) |
| Dispersion correction | -0.258681379 | Eh |
Report data
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