GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_fa3_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303730 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoNiO73Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.638389 |
| Si1 | O46 | 1.636112 |
| Si1 | O40 | 1.605816 |
| Si1 | O73 | 1.602435 |
| Si2 | O42 | 1.634701 |
| Si2 | O39 | 1.625953 |
| Si2 | O58 | 1.619820 |
| Si2 | O49 | 1.611443 |
| Si3 | O36 | 1.632241 |
| Si3 | O35 | 1.624904 |
| Si3 | O54 | 1.622415 |
| Si3 | O37 | 1.612929 |
| Si4 | O31 | 1.641714 |
| Si4 | O43 | 1.626694 |
| Si4 | O75 | 1.620608 |
| Si4 | O41 | 1.595737 |
| Si5 | O72 | 1.624054 |
| Si5 | O51 | 1.618592 |
| Si5 | O45 | 1.617949 |
| Si5 | O29 | 1.617155 |
| Si6 | O34 | 1.633759 |
| Si6 | O71 | 1.625655 |
| Si6 | O35 | 1.621296 |
| Si6 | O95 | 1.613942 |
| Si7 | O32 | 1.631512 |
| Si7 | O64 | 1.627257 |
| Si7 | O96 | 1.614848 |
| Si7 | O44 | 1.612349 |
| Si8 | O41 | 1.641865 |
| Si8 | O33 | 1.630191 |
| Si8 | O39 | 1.628912 |
| Si8 | O67 | 1.591913 |
| Si9 | O69 | 1.638157 |
| Si9 | O53 | 1.622404 |
| Si9 | O44 | 1.621580 |
| Si9 | O48 | 1.604840 |
| Si10 | O47 | 1.651004 |
| Si10 | O43 | 1.625147 |
| Si10 | O34 | 1.613014 |
| Si10 | O50 | 1.609013 |
| Si11 | O51 | 1.621503 |
| Si11 | O68 | 1.621273 |
| Si11 | O38 | 1.617640 |
| Si11 | O28 | 1.616177 |
| Si12 | O52 | 1.638223 |
| Si12 | O96 | 1.631795 |
| Si12 | O29 | 1.622885 |
| Si12 | O27 | 1.601359 |
| Si13 | O63 | 1.616833 |
| Si13 | O55 | 1.614703 |
| Si13 | O57 | 1.614196 |
| Si13 | O68 | 1.610966 |
| Si14 | O66 | 1.619131 |
| Si14 | O54 | 1.618604 |
| Si14 | O74 | 1.612560 |
| Si14 | O61 | 1.605517 |
| Si15 | O30 | 1.629797 |
| Si15 | O59 | 1.623906 |
| Si15 | O57 | 1.616864 |
| Si15 | O60 | 1.607266 |
| Si16 | O70 | 1.621393 |
| Si16 | O64 | 1.615300 |
| Si16 | O63 | 1.611779 |
| Si16 | O72 | 1.609315 |
| Si17 | O94 | 1.626412 |
| Si17 | O75 | 1.619040 |
| Si17 | O71 | 1.617129 |
| Si17 | O61 | 1.594134 |
| Si18 | O62 | 1.636367 |
| Si18 | O58 | 1.622530 |
| Si18 | O70 | 1.611677 |
| Si18 | O69 | 1.605744 |
| Si19 | O78 | 1.632468 |
| Si19 | O55 | 1.627940 |
| Si19 | O89 | 1.616778 |
| Si19 | O92 | 1.609911 |
| Si20 | O83 | 1.636003 |
| Si20 | O76 | 1.626221 |
| Si20 | O59 | 1.618041 |
| Si20 | O81 | 1.612230 |
| Si21 | O85 | 1.639695 |
| Si21 | O86 | 1.637398 |
| Si21 | O84 | 1.607158 |
| Si21 | O65 | 1.599882 |
| Si22 | O80 | 1.651992 |
| Si22 | O88 | 1.623370 |
| Si22 | O36 | 1.613991 |
| Si22 | O87 | 1.608984 |
| Si23 | O82 | 1.639242 |
| Si23 | O89 | 1.629677 |
| Si23 | O28 | 1.623729 |
| Si23 | O77 | 1.601426 |
| Si24 | O60 | 1.635737 |
| Si24 | O92 | 1.624576 |
| Si24 | O90 | 1.623997 |
| Si24 | O85 | 1.603414 |
| Si25 | O93 | 1.644383 |
| Si25 | O79 | 1.632062 |
| Si25 | O76 | 1.629029 |
| Si25 | O56 | 1.589808 |
| Si26 | O91 | 1.643084 |
| Si26 | O88 | 1.629958 |
| Si26 | O66 | 1.619807 |
| Si26 | O93 | 1.593721 |
| O27 | H109 | 0.978152 |
| O30 | Ni100 | 1.944380 |
| O30 | Al97 | 1.768614 |
| O31 | H110 | 0.963595 |
| O32 | H111 | 0.973815 |
| O33 | H112 | 0.973916 |
| O37 | H113 | 0.978320 |
| O38 | H114 | 0.974279 |
| O40 | H115 | 0.963838 |
| O42 | H116 | 0.966334 |
| O45 | H117 | 0.974530 |
| O46 | H118 | 0.964274 |
| O47 | H119 | 0.955240 |
| O49 | H120 | 0.971594 |
| O50 | H121 | 0.976569 |
| O52 | H122 | 0.959357 |
| O53 | H123 | 0.976498 |
| O56 | Al97 | 1.710927 |
| O62 | Co99 | 2.000123 |
| O62 | Al98 | 1.773844 |
| O65 | Al97 | 1.681030 |
| O67 | Al98 | 1.707062 |
| O73 | Al98 | 1.677806 |
| O74 | Ni100 | 2.014390 |
| O74 | Al97 | 1.763300 |
| O77 | H124 | 0.978106 |
| O78 | H125 | 0.973949 |
| O79 | H126 | 0.974756 |
| O80 | H127 | 0.954565 |
| O81 | H128 | 0.971527 |
| O82 | H129 | 0.959057 |
| O83 | H130 | 0.966203 |
| O84 | H131 | 0.964054 |
| O86 | H132 | 0.963651 |
| O87 | H133 | 0.975936 |
| O90 | H134 | 0.977147 |
| O91 | H135 | 0.964125 |
| O94 | Co99 | 1.940580 |
| O94 | Al98 | 1.770013 |
| O95 | H136 | 0.980394 |
| Al97 | Ni100 | 2.649020 |
| Al98 | Co99 | 2.649353 |
| Co99 | Ni100 | 2.508817 |
| Co99 | O107 | 1.902669 |
| Co99 | O101 | 1.757000 |
| Co99 | O108 | 1.645013 |
| Ni100 | O107 | 2.016537 |
| Ni100 | O108 | 1.671031 |
| O101 | C102 | 1.412238 |
| C102 | H106 | 1.096362 |
| C102 | H103 | 1.094756 |
| C102 | H105 | 1.092064 |
| H104 | O107 | 0.959503 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16439.46835031 | Eh |
| Nuclear Repulsion | 46728.98274916 | Eh |
| Electronic Energy | -63168.45109947 | Eh |
| One Electron Energy | -115812.36466017 | Eh |
| Two Electron Energy | 52643.91356070 | Eh |
| Potential Energy | -32809.84420371 | Eh |
| Kinetic Energy | 16370.37585340 | Eh |
| Virial Ratio | 2.00422058 | |
| Dispersion correction | -0.276131409 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.63759 | 5.64702 | -2.99058 |
| y | -5.75318 | 4.36880 | -1.38438 |
| z | 9.48590 | -6.87143 | 2.61446 |
| μ [Debye] | 10.69233 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16439.46835031 | Eh |
| Nuclear Repulsion | 46728.98274916 | Eh |
| <S^2> | 0.975 | (expected value: 0.75) |
| Dispersion correction | -0.276131409 | Eh |
Report data
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