GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_wt_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303781 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H30Al2CdCoO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.640964 |
| Si1 | O46 | 1.635661 |
| Si1 | O40 | 1.606270 |
| Si1 | O73 | 1.595614 |
| Si2 | O42 | 1.635632 |
| Si2 | O39 | 1.624750 |
| Si2 | O58 | 1.623223 |
| Si2 | O49 | 1.612909 |
| Si3 | O35 | 1.628195 |
| Si3 | O36 | 1.626280 |
| Si3 | O37 | 1.617118 |
| Si3 | O54 | 1.616458 |
| Si4 | O31 | 1.640915 |
| Si4 | O43 | 1.626718 |
| Si4 | O75 | 1.621364 |
| Si4 | O41 | 1.591149 |
| Si5 | O72 | 1.632537 |
| Si5 | O51 | 1.619402 |
| Si5 | O45 | 1.619254 |
| Si5 | O29 | 1.615434 |
| Si6 | O34 | 1.625259 |
| Si6 | O71 | 1.623111 |
| Si6 | O35 | 1.616902 |
| Si6 | O95 | 1.614353 |
| Si7 | O64 | 1.635848 |
| Si7 | O32 | 1.629719 |
| Si7 | O96 | 1.615593 |
| Si7 | O44 | 1.607228 |
| Si8 | O41 | 1.643405 |
| Si8 | O33 | 1.630540 |
| Si8 | O39 | 1.629757 |
| Si8 | O67 | 1.588775 |
| Si9 | O69 | 1.636683 |
| Si9 | O44 | 1.626377 |
| Si9 | O53 | 1.623768 |
| Si9 | O48 | 1.601343 |
| Si10 | O47 | 1.651564 |
| Si10 | O43 | 1.620465 |
| Si10 | O34 | 1.612753 |
| Si10 | O50 | 1.607050 |
| Si11 | O68 | 1.630449 |
| Si11 | O51 | 1.621209 |
| Si11 | O38 | 1.618393 |
| Si11 | O28 | 1.614872 |
| Si12 | O52 | 1.638940 |
| Si12 | O96 | 1.630253 |
| Si12 | O29 | 1.626725 |
| Si12 | O27 | 1.601340 |
| Si13 | O63 | 1.649230 |
| Si13 | O55 | 1.613921 |
| Si13 | O57 | 1.608121 |
| Si13 | O68 | 1.608019 |
| Si14 | O61 | 1.646895 |
| Si14 | O66 | 1.621904 |
| Si14 | O54 | 1.621446 |
| Si14 | O74 | 1.581672 |
| Si15 | O57 | 1.640240 |
| Si15 | O59 | 1.617862 |
| Si15 | O60 | 1.614312 |
| Si15 | O30 | 1.605160 |
| Si16 | O63 | 1.639432 |
| Si16 | O70 | 1.620079 |
| Si16 | O64 | 1.609284 |
| Si16 | O72 | 1.608550 |
| Si17 | O61 | 1.635271 |
| Si17 | O75 | 1.617029 |
| Si17 | O71 | 1.605649 |
| Si17 | O94 | 1.605202 |
| Si18 | O70 | 1.632109 |
| Si18 | O62 | 1.625560 |
| Si18 | O58 | 1.625483 |
| Si18 | O69 | 1.605259 |
| Si19 | O55 | 1.637002 |
| Si19 | O78 | 1.630292 |
| Si19 | O89 | 1.615178 |
| Si19 | O92 | 1.603514 |
| Si20 | O83 | 1.635118 |
| Si20 | O76 | 1.620242 |
| Si20 | O59 | 1.619017 |
| Si20 | O81 | 1.612519 |
| Si21 | O85 | 1.643634 |
| Si21 | O86 | 1.638914 |
| Si21 | O84 | 1.610978 |
| Si21 | O65 | 1.597472 |
| Si22 | O80 | 1.655523 |
| Si22 | O88 | 1.617374 |
| Si22 | O36 | 1.615047 |
| Si22 | O87 | 1.608767 |
| Si23 | O82 | 1.639390 |
| Si23 | O89 | 1.628350 |
| Si23 | O28 | 1.626751 |
| Si23 | O77 | 1.601191 |
| Si24 | O60 | 1.630912 |
| Si24 | O92 | 1.629483 |
| Si24 | O90 | 1.623568 |
| Si24 | O85 | 1.602641 |
| Si25 | O93 | 1.646495 |
| Si25 | O79 | 1.635439 |
| Si25 | O76 | 1.629867 |
| Si25 | O56 | 1.586759 |
| Si26 | O91 | 1.644995 |
| Si26 | O88 | 1.632301 |
| Si26 | O66 | 1.621241 |
| Si26 | O93 | 1.590289 |
| O27 | H104 | 0.982251 |
| O30 | Cd100 | 2.452851 |
| O30 | Al97 | 1.751959 |
| O31 | H105 | 0.963620 |
| O32 | H106 | 0.973739 |
| O33 | H107 | 0.972502 |
| O37 | H108 | 0.986206 |
| O38 | H109 | 0.979869 |
| O40 | H110 | 0.963202 |
| O42 | H111 | 0.968587 |
| O45 | H112 | 0.979896 |
| O46 | H113 | 0.960144 |
| O47 | H114 | 0.957214 |
| O49 | H115 | 0.973230 |
| O50 | H116 | 0.972716 |
| O52 | H117 | 0.961411 |
| O53 | H118 | 0.978939 |
| O56 | Al97 | 1.717960 |
| O62 | Co99 | 2.164744 |
| O62 | Al98 | 1.781715 |
| O65 | Al97 | 1.704354 |
| O67 | Al98 | 1.710375 |
| O73 | Al98 | 1.682348 |
| O74 | Al97 | 1.738851 |
| O77 | H119 | 0.982273 |
| O78 | H120 | 0.971512 |
| O79 | H121 | 0.973610 |
| O80 | H122 | 0.958073 |
| O81 | H123 | 0.968331 |
| O82 | H124 | 0.960577 |
| O83 | H125 | 0.961656 |
| O84 | H126 | 0.966620 |
| O86 | H127 | 0.967846 |
| O87 | H128 | 0.976547 |
| O90 | H129 | 0.976059 |
| O91 | H130 | 0.965328 |
| O94 | Al98 | 1.745147 |
| O95 | H131 | 0.981654 |
| Co99 | Cd100 | 2.417424 |
| O101 | H103 | 0.982702 |
| O101 | H102 | 0.965085 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14909.91719659 | Eh |
| Nuclear Repulsion | 43378.99931587 | Eh |
| Electronic Energy | -58288.91651247 | Eh |
| One Electron Energy | -107069.93781763 | Eh |
| Two Electron Energy | 48781.02130516 | Eh |
| Potential Energy | -29650.71684487 | Eh |
| Kinetic Energy | 14740.79964828 | Eh |
| Virial Ratio | 2.01147275 | |
| Dispersion correction | -0.263638140 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.79032 | -37.16455 | -3.37423 |
| y | 97.01406 | -97.71849 | -0.70443 |
| z | 37.69492 | -34.71953 | 2.97539 |
| μ [Debye] | 11.57414 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14909.91719659 | Eh |
| Nuclear Repulsion | 43378.99931587 | Eh |
| <S^2> | 3.755 | (expected value: 3.75) |
| Dispersion correction | -0.263638140 | Eh |
Report data
This HTML file
