GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_rc2_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303784 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CdCoO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.637249 |
| Si1 | O46 | 1.634488 |
| Si1 | O40 | 1.602916 |
| Si1 | O73 | 1.601673 |
| Si2 | O42 | 1.634421 |
| Si2 | O58 | 1.625152 |
| Si2 | O39 | 1.623396 |
| Si2 | O49 | 1.607957 |
| Si3 | O36 | 1.628213 |
| Si3 | O35 | 1.626467 |
| Si3 | O37 | 1.616125 |
| Si3 | O54 | 1.613090 |
| Si4 | O31 | 1.639831 |
| Si4 | O43 | 1.625559 |
| Si4 | O75 | 1.613877 |
| Si4 | O41 | 1.596877 |
| Si5 | O72 | 1.633032 |
| Si5 | O45 | 1.620340 |
| Si5 | O51 | 1.619687 |
| Si5 | O29 | 1.617149 |
| Si6 | O34 | 1.631355 |
| Si6 | O71 | 1.623867 |
| Si6 | O95 | 1.617650 |
| Si6 | O35 | 1.617444 |
| Si7 | O64 | 1.631020 |
| Si7 | O32 | 1.628445 |
| Si7 | O96 | 1.615810 |
| Si7 | O44 | 1.611819 |
| Si8 | O41 | 1.630825 |
| Si8 | O33 | 1.628064 |
| Si8 | O39 | 1.627832 |
| Si8 | O67 | 1.594993 |
| Si9 | O69 | 1.639857 |
| Si9 | O53 | 1.622335 |
| Si9 | O44 | 1.619334 |
| Si9 | O48 | 1.604668 |
| Si10 | O47 | 1.652767 |
| Si10 | O43 | 1.622097 |
| Si10 | O34 | 1.612175 |
| Si10 | O50 | 1.608396 |
| Si11 | O68 | 1.628066 |
| Si11 | O51 | 1.621621 |
| Si11 | O38 | 1.618239 |
| Si11 | O28 | 1.614989 |
| Si12 | O52 | 1.639153 |
| Si12 | O96 | 1.632129 |
| Si12 | O29 | 1.626264 |
| Si12 | O27 | 1.601942 |
| Si13 | O63 | 1.642238 |
| Si13 | O55 | 1.614860 |
| Si13 | O57 | 1.611225 |
| Si13 | O68 | 1.607153 |
| Si14 | O61 | 1.627899 |
| Si14 | O66 | 1.623108 |
| Si14 | O54 | 1.620474 |
| Si14 | O74 | 1.585499 |
| Si15 | O57 | 1.633210 |
| Si15 | O59 | 1.617374 |
| Si15 | O30 | 1.616529 |
| Si15 | O60 | 1.611016 |
| Si16 | O63 | 1.628638 |
| Si16 | O70 | 1.626426 |
| Si16 | O64 | 1.612820 |
| Si16 | O72 | 1.609830 |
| Si17 | O75 | 1.621846 |
| Si17 | O71 | 1.616277 |
| Si17 | O94 | 1.613571 |
| Si17 | O61 | 1.605033 |
| Si18 | O62 | 1.650336 |
| Si18 | O70 | 1.615600 |
| Si18 | O58 | 1.614051 |
| Si18 | O69 | 1.606071 |
| Si19 | O55 | 1.634532 |
| Si19 | O78 | 1.630888 |
| Si19 | O89 | 1.615040 |
| Si19 | O92 | 1.605908 |
| Si20 | O83 | 1.635818 |
| Si20 | O76 | 1.621579 |
| Si20 | O59 | 1.620102 |
| Si20 | O81 | 1.611485 |
| Si21 | O85 | 1.645767 |
| Si21 | O86 | 1.633812 |
| Si21 | O84 | 1.611258 |
| Si21 | O65 | 1.592676 |
| Si22 | O80 | 1.655293 |
| Si22 | O88 | 1.618069 |
| Si22 | O36 | 1.614196 |
| Si22 | O87 | 1.609045 |
| Si23 | O82 | 1.639150 |
| Si23 | O89 | 1.629822 |
| Si23 | O28 | 1.625965 |
| Si23 | O77 | 1.601004 |
| Si24 | O60 | 1.632460 |
| Si24 | O92 | 1.629133 |
| Si24 | O90 | 1.623294 |
| Si24 | O85 | 1.603168 |
| Si25 | O93 | 1.643519 |
| Si25 | O79 | 1.632935 |
| Si25 | O76 | 1.631847 |
| Si25 | O56 | 1.586999 |
| Si26 | O91 | 1.644574 |
| Si26 | O88 | 1.632191 |
| Si26 | O66 | 1.614963 |
| Si26 | O93 | 1.592986 |
| O27 | H107 | 0.983630 |
| O30 | Cd100 | 2.391028 |
| O30 | Al97 | 1.762807 |
| O31 | H108 | 0.962665 |
| O32 | H109 | 0.973139 |
| O33 | H110 | 0.967856 |
| O37 | H111 | 0.982665 |
| O38 | H112 | 0.979683 |
| O40 | H113 | 0.963758 |
| O42 | H114 | 0.965828 |
| O45 | H115 | 0.982491 |
| O46 | H116 | 0.959026 |
| O47 | H117 | 0.958672 |
| O49 | H118 | 0.970715 |
| O50 | H119 | 0.975268 |
| O52 | H120 | 0.962017 |
| O53 | H121 | 0.978224 |
| O56 | Al97 | 1.714501 |
| O62 | Co99 | 1.861084 |
| O62 | Al98 | 1.811024 |
| O65 | Al97 | 1.696437 |
| O67 | Al98 | 1.684758 |
| O73 | Al98 | 1.684037 |
| O74 | Al97 | 1.731674 |
| O77 | H122 | 0.981196 |
| O78 | H123 | 0.972337 |
| O79 | H124 | 0.971817 |
| O80 | H125 | 0.956954 |
| O81 | H126 | 0.969731 |
| O82 | H127 | 0.960484 |
| O83 | H128 | 0.963384 |
| O84 | H129 | 0.965398 |
| O86 | H130 | 0.958963 |
| O87 | H131 | 0.976054 |
| O90 | H132 | 0.976257 |
| O91 | H133 | 0.965132 |
| O94 | Al98 | 1.740652 |
| O95 | H134 | 0.985473 |
| Al98 | Co99 | 2.558796 |
| Co99 | Cd100 | 2.396852 |
| Co99 | O101 | 1.494598 |
| Cd100 | O101 | 2.352001 |
| C102 | H104 | 1.099371 |
| C102 | H103 | 1.094837 |
| C102 | H105 | 1.088482 |
| C102 | H106 | 1.084429 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14949.08269825 | Eh |
| Nuclear Repulsion | 44035.06444667 | Eh |
| Electronic Energy | -58984.14714492 | Eh |
| One Electron Energy | -108429.88106541 | Eh |
| Two Electron Energy | 49445.73392050 | Eh |
| Potential Energy | -29729.14718380 | Eh |
| Kinetic Energy | 14780.06448555 | Eh |
| Virial Ratio | 2.01143555 | |
| Dispersion correction | -0.269898715 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.90214 | -16.75315 | -3.85101 |
| y | 47.36870 | -48.48894 | -1.12024 |
| z | 14.46953 | -11.29419 | 3.17535 |
| μ [Debye] | 13.00249 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14949.08269825 | Eh |
| Nuclear Repulsion | 44035.06444667 | Eh |
| <S^2> | 1.094 | (expected value: 0.75) |
| Dispersion correction | -0.269898715 | Eh |
Report data
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