GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_o2_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303788 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CdCoO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.635657 |
| Si1 | O46 | 1.634832 |
| Si1 | O73 | 1.604854 |
| Si1 | O40 | 1.602242 |
| Si2 | O42 | 1.635179 |
| Si2 | O39 | 1.626283 |
| Si2 | O58 | 1.623184 |
| Si2 | O49 | 1.608703 |
| Si3 | O35 | 1.627686 |
| Si3 | O36 | 1.627332 |
| Si3 | O54 | 1.615598 |
| Si3 | O37 | 1.615196 |
| Si4 | O31 | 1.638657 |
| Si4 | O43 | 1.624362 |
| Si4 | O75 | 1.615404 |
| Si4 | O41 | 1.594907 |
| Si5 | O72 | 1.633378 |
| Si5 | O45 | 1.620904 |
| Si5 | O51 | 1.619873 |
| Si5 | O29 | 1.617349 |
| Si6 | O34 | 1.630299 |
| Si6 | O71 | 1.628889 |
| Si6 | O35 | 1.616901 |
| Si6 | O95 | 1.616707 |
| Si7 | O64 | 1.631768 |
| Si7 | O32 | 1.628185 |
| Si7 | O96 | 1.616587 |
| Si7 | O44 | 1.613428 |
| Si8 | O41 | 1.631694 |
| Si8 | O33 | 1.627004 |
| Si8 | O39 | 1.625121 |
| Si8 | O67 | 1.596006 |
| Si9 | O69 | 1.639153 |
| Si9 | O53 | 1.622990 |
| Si9 | O44 | 1.619373 |
| Si9 | O48 | 1.606621 |
| Si10 | O47 | 1.652426 |
| Si10 | O43 | 1.622784 |
| Si10 | O34 | 1.612977 |
| Si10 | O50 | 1.607501 |
| Si11 | O68 | 1.627792 |
| Si11 | O51 | 1.621536 |
| Si11 | O38 | 1.618343 |
| Si11 | O28 | 1.614261 |
| Si12 | O52 | 1.639268 |
| Si12 | O96 | 1.631983 |
| Si12 | O29 | 1.626827 |
| Si12 | O27 | 1.602447 |
| Si13 | O63 | 1.641912 |
| Si13 | O57 | 1.616446 |
| Si13 | O55 | 1.610088 |
| Si13 | O68 | 1.608260 |
| Si14 | O61 | 1.633555 |
| Si14 | O66 | 1.623617 |
| Si14 | O54 | 1.617353 |
| Si14 | O74 | 1.583787 |
| Si15 | O30 | 1.633023 |
| Si15 | O57 | 1.628114 |
| Si15 | O59 | 1.618200 |
| Si15 | O60 | 1.604551 |
| Si16 | O63 | 1.631589 |
| Si16 | O70 | 1.626611 |
| Si16 | O64 | 1.612068 |
| Si16 | O72 | 1.611435 |
| Si17 | O94 | 1.624171 |
| Si17 | O75 | 1.618785 |
| Si17 | O71 | 1.612803 |
| Si17 | O61 | 1.606922 |
| Si18 | O62 | 1.649091 |
| Si18 | O58 | 1.618396 |
| Si18 | O70 | 1.614337 |
| Si18 | O69 | 1.606609 |
| Si19 | O55 | 1.633827 |
| Si19 | O78 | 1.628462 |
| Si19 | O89 | 1.616752 |
| Si19 | O92 | 1.606597 |
| Si20 | O83 | 1.634622 |
| Si20 | O76 | 1.622231 |
| Si20 | O59 | 1.621555 |
| Si20 | O81 | 1.610754 |
| Si21 | O85 | 1.645202 |
| Si21 | O86 | 1.637995 |
| Si21 | O84 | 1.605486 |
| Si21 | O65 | 1.594508 |
| Si22 | O80 | 1.655057 |
| Si22 | O88 | 1.618628 |
| Si22 | O36 | 1.615126 |
| Si22 | O87 | 1.608279 |
| Si23 | O82 | 1.639335 |
| Si23 | O89 | 1.628092 |
| Si23 | O28 | 1.626597 |
| Si23 | O77 | 1.601230 |
| Si24 | O60 | 1.639535 |
| Si24 | O92 | 1.625184 |
| Si24 | O90 | 1.623879 |
| Si24 | O85 | 1.599921 |
| Si25 | O93 | 1.644273 |
| Si25 | O76 | 1.632712 |
| Si25 | O79 | 1.631679 |
| Si25 | O56 | 1.586684 |
| Si26 | O91 | 1.644741 |
| Si26 | O88 | 1.631721 |
| Si26 | O66 | 1.615868 |
| Si26 | O93 | 1.592005 |
| O27 | H103 | 0.984808 |
| O30 | Cd100 | 2.291290 |
| O30 | Al97 | 1.779779 |
| O31 | H104 | 0.962352 |
| O32 | H105 | 0.974028 |
| O33 | H106 | 0.966416 |
| O37 | H107 | 0.984996 |
| O38 | H108 | 0.978849 |
| O40 | H109 | 0.963678 |
| O42 | H110 | 0.967358 |
| O45 | H111 | 0.982589 |
| O46 | H112 | 0.960076 |
| O47 | H113 | 0.959187 |
| O49 | H114 | 0.972387 |
| O50 | H115 | 0.975319 |
| O52 | H116 | 0.962493 |
| O53 | H117 | 0.980168 |
| O56 | Al97 | 1.717095 |
| O62 | Co99 | 1.914530 |
| O62 | Al98 | 1.805601 |
| O65 | Al97 | 1.687313 |
| O67 | Al98 | 1.680008 |
| O73 | Al98 | 1.682516 |
| O74 | Al97 | 1.729237 |
| O77 | H118 | 0.981407 |
| O78 | H119 | 0.972664 |
| O79 | H120 | 0.972356 |
| O80 | H121 | 0.957168 |
| O81 | H122 | 0.969587 |
| O82 | H123 | 0.960598 |
| O83 | H124 | 0.964091 |
| O84 | H125 | 0.964035 |
| O86 | H126 | 0.961703 |
| O87 | H127 | 0.975870 |
| O90 | H128 | 0.977277 |
| O91 | H129 | 0.965107 |
| O94 | Co99 | 2.082442 |
| O94 | Al98 | 1.756835 |
| O95 | H130 | 0.987198 |
| Al98 | Co99 | 2.541983 |
| Co99 | Cd100 | 2.458513 |
| Co99 | O102 | 1.747735 |
| Co99 | O101 | 1.644124 |
| O101 | O102 | 1.369703 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14983.71707340 | Eh |
| Nuclear Repulsion | 43987.06725252 | Eh |
| Electronic Energy | -58970.78432592 | Eh |
| One Electron Energy | -108384.00559231 | Eh |
| Two Electron Energy | 49413.22126640 | Eh |
| Potential Energy | -29798.56062736 | Eh |
| Kinetic Energy | 14814.84355396 | Eh |
| Virial Ratio | 2.01139894 | |
| Dispersion correction | -0.261193428 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.40971 | 11.12887 | -3.28084 |
| y | 34.51686 | -35.33046 | -0.81360 |
| z | 8.63030 | -5.81451 | 2.81580 |
| μ [Debye] | 11.18235 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14983.7170734 | Eh |
| Nuclear Repulsion | 43987.06725252 | Eh |
| <S^2> | 0.773 | (expected value: 0.75) |
| Dispersion correction | -0.261193428 | Eh |
Report data
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