GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_fa0_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303803 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CdCoO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.636896 |
| Si1 | O46 | 1.634209 |
| Si1 | O40 | 1.608859 |
| Si1 | O73 | 1.598859 |
| Si2 | O42 | 1.634127 |
| Si2 | O58 | 1.622276 |
| Si2 | O39 | 1.622078 |
| Si2 | O49 | 1.609092 |
| Si3 | O36 | 1.625790 |
| Si3 | O35 | 1.621675 |
| Si3 | O54 | 1.620651 |
| Si3 | O37 | 1.615870 |
| Si4 | O31 | 1.640182 |
| Si4 | O43 | 1.629596 |
| Si4 | O75 | 1.621529 |
| Si4 | O41 | 1.591527 |
| Si5 | O72 | 1.629442 |
| Si5 | O51 | 1.620609 |
| Si5 | O45 | 1.619390 |
| Si5 | O29 | 1.617896 |
| Si6 | O34 | 1.626676 |
| Si6 | O71 | 1.623643 |
| Si6 | O35 | 1.622531 |
| Si6 | O95 | 1.616911 |
| Si7 | O64 | 1.631188 |
| Si7 | O32 | 1.630197 |
| Si7 | O96 | 1.615672 |
| Si7 | O44 | 1.609514 |
| Si8 | O41 | 1.640279 |
| Si8 | O33 | 1.632304 |
| Si8 | O39 | 1.626583 |
| Si8 | O67 | 1.591737 |
| Si9 | O69 | 1.636839 |
| Si9 | O44 | 1.622716 |
| Si9 | O53 | 1.622527 |
| Si9 | O48 | 1.603810 |
| Si10 | O47 | 1.653804 |
| Si10 | O43 | 1.619604 |
| Si10 | O34 | 1.615448 |
| Si10 | O50 | 1.608030 |
| Si11 | O68 | 1.631664 |
| Si11 | O51 | 1.620475 |
| Si11 | O38 | 1.620093 |
| Si11 | O28 | 1.618318 |
| Si12 | O52 | 1.639668 |
| Si12 | O96 | 1.630879 |
| Si12 | O29 | 1.625987 |
| Si12 | O27 | 1.602071 |
| Si13 | O63 | 1.629236 |
| Si13 | O57 | 1.619911 |
| Si13 | O55 | 1.613223 |
| Si13 | O68 | 1.612554 |
| Si14 | O61 | 1.628838 |
| Si14 | O66 | 1.619004 |
| Si14 | O54 | 1.614976 |
| Si14 | O74 | 1.601040 |
| Si15 | O30 | 1.629179 |
| Si15 | O57 | 1.627501 |
| Si15 | O59 | 1.618728 |
| Si15 | O60 | 1.606957 |
| Si16 | O63 | 1.627431 |
| Si16 | O70 | 1.617434 |
| Si16 | O64 | 1.613295 |
| Si16 | O72 | 1.611408 |
| Si17 | O61 | 1.622908 |
| Si17 | O71 | 1.618251 |
| Si17 | O75 | 1.617378 |
| Si17 | O94 | 1.605307 |
| Si18 | O62 | 1.629784 |
| Si18 | O70 | 1.620229 |
| Si18 | O58 | 1.613610 |
| Si18 | O69 | 1.608234 |
| Si19 | O55 | 1.631214 |
| Si19 | O78 | 1.629598 |
| Si19 | O89 | 1.615100 |
| Si19 | O92 | 1.609383 |
| Si20 | O83 | 1.633831 |
| Si20 | O76 | 1.622345 |
| Si20 | O59 | 1.621831 |
| Si20 | O81 | 1.609509 |
| Si21 | O85 | 1.637355 |
| Si21 | O86 | 1.634492 |
| Si21 | O84 | 1.609334 |
| Si21 | O65 | 1.597956 |
| Si22 | O80 | 1.653010 |
| Si22 | O88 | 1.619446 |
| Si22 | O36 | 1.614964 |
| Si22 | O87 | 1.607532 |
| Si23 | O82 | 1.640084 |
| Si23 | O89 | 1.630543 |
| Si23 | O28 | 1.626052 |
| Si23 | O77 | 1.602087 |
| Si24 | O60 | 1.636983 |
| Si24 | O92 | 1.622342 |
| Si24 | O90 | 1.621990 |
| Si24 | O85 | 1.602952 |
| Si25 | O93 | 1.641709 |
| Si25 | O79 | 1.632133 |
| Si25 | O76 | 1.628016 |
| Si25 | O56 | 1.589680 |
| Si26 | O91 | 1.640481 |
| Si26 | O88 | 1.629053 |
| Si26 | O66 | 1.620360 |
| Si26 | O93 | 1.591228 |
| O27 | H108 | 0.982983 |
| O30 | Cd100 | 2.069645 |
| O30 | Al97 | 1.765610 |
| O31 | H109 | 0.963440 |
| O32 | H110 | 0.971609 |
| O33 | H111 | 0.970918 |
| O37 | H112 | 0.984147 |
| O38 | H113 | 0.981856 |
| O40 | H114 | 0.963916 |
| O42 | H115 | 0.961476 |
| O45 | H116 | 0.980816 |
| O46 | H117 | 0.959853 |
| O47 | H118 | 0.958689 |
| O49 | H119 | 0.969626 |
| O50 | H120 | 0.976750 |
| O52 | H121 | 0.960998 |
| O53 | H122 | 0.974931 |
| O56 | Al97 | 1.707442 |
| O62 | Co99 | 1.974526 |
| O62 | Al98 | 1.772477 |
| O65 | Al97 | 1.685176 |
| O67 | Al98 | 1.701127 |
| O73 | Al98 | 1.683597 |
| O74 | Cd100 | 2.389295 |
| O74 | Al97 | 1.747529 |
| O77 | H123 | 0.983098 |
| O78 | H124 | 0.971404 |
| O79 | H125 | 0.970438 |
| O80 | H126 | 0.957742 |
| O81 | H127 | 0.969484 |
| O82 | H128 | 0.961931 |
| O83 | H129 | 0.962050 |
| O84 | H130 | 0.963819 |
| O86 | H131 | 0.961111 |
| O87 | H132 | 0.975242 |
| O90 | H133 | 0.974756 |
| O91 | H134 | 0.963683 |
| O94 | Al98 | 1.754695 |
| O95 | H135 | 0.985989 |
| Al97 | Cd100 | 2.846740 |
| Al98 | Co99 | 2.654526 |
| Co99 | Cd100 | 2.655315 |
| Co99 | O102 | 2.143961 |
| Co99 | O101 | 1.921167 |
| Cd100 | O101 | 2.080078 |
| Cd100 | O102 | 1.959832 |
| O101 | C103 | 1.424538 |
| O102 | H105 | 0.965502 |
| C103 | H104 | 1.099370 |
| C103 | H106 | 1.096382 |
| C103 | H107 | 1.095776 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15024.25464580 | Eh |
| Nuclear Repulsion | 44886.45688112 | Eh |
| Electronic Energy | -59910.71152692 | Eh |
| One Electron Energy | -110234.22493621 | Eh |
| Two Electron Energy | 50323.51340929 | Eh |
| Potential Energy | -29878.99758842 | Eh |
| Kinetic Energy | 14854.74294262 | Eh |
| Virial Ratio | 2.01141128 | |
| Dispersion correction | -0.272931255 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -48.96840 | 45.95300 | -3.01541 |
| y | 59.35628 | -61.14515 | -1.78887 |
| z | 29.11222 | -26.90338 | 2.20885 |
| μ [Debye] | 10.53291 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15024.2546458 | Eh |
| Nuclear Repulsion | 44886.45688112 | Eh |
| <S^2> | 3.754 | (expected value: 3.75) |
| Dispersion correction | -0.272931255 | Eh |
Report data
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