GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_rc1_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303785 |
| 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 | 1.638703 |
| Si1 | O46 | 1.635077 |
| Si1 | O40 | 1.607161 |
| Si1 | O73 | 1.596554 |
| Si2 | O42 | 1.636228 |
| Si2 | O39 | 1.622945 |
| Si2 | O58 | 1.622176 |
| Si2 | O49 | 1.610377 |
| Si3 | O36 | 1.631683 |
| Si3 | O35 | 1.622442 |
| Si3 | O37 | 1.618866 |
| Si3 | O54 | 1.612764 |
| Si4 | O31 | 1.643762 |
| Si4 | O43 | 1.630391 |
| Si4 | O75 | 1.613560 |
| Si4 | O41 | 1.595823 |
| Si5 | O51 | 1.625129 |
| Si5 | O72 | 1.621565 |
| Si5 | O45 | 1.617780 |
| Si5 | O29 | 1.616466 |
| Si6 | O34 | 1.629242 |
| Si6 | O35 | 1.621452 |
| Si6 | O95 | 1.616143 |
| Si6 | O71 | 1.613111 |
| Si7 | O32 | 1.632713 |
| Si7 | O64 | 1.628166 |
| Si7 | O96 | 1.617936 |
| Si7 | O44 | 1.608240 |
| Si8 | O41 | 1.636953 |
| Si8 | O33 | 1.632409 |
| Si8 | O39 | 1.630811 |
| Si8 | O67 | 1.592080 |
| Si9 | O69 | 1.633442 |
| Si9 | O44 | 1.624480 |
| Si9 | O53 | 1.623881 |
| Si9 | O48 | 1.604610 |
| Si10 | O47 | 1.653947 |
| Si10 | O43 | 1.619032 |
| Si10 | O34 | 1.611850 |
| Si10 | O50 | 1.608983 |
| Si11 | O68 | 1.625262 |
| Si11 | O28 | 1.622397 |
| Si11 | O38 | 1.618302 |
| Si11 | O51 | 1.615222 |
| Si12 | O52 | 1.641109 |
| Si12 | O96 | 1.628728 |
| Si12 | O29 | 1.624753 |
| Si12 | O27 | 1.601219 |
| Si13 | O55 | 1.628010 |
| Si13 | O57 | 1.619314 |
| Si13 | O63 | 1.611256 |
| Si13 | O68 | 1.606843 |
| Si14 | O66 | 1.628920 |
| Si14 | O54 | 1.623441 |
| Si14 | O61 | 1.610755 |
| Si14 | O74 | 1.593877 |
| Si15 | O30 | 1.627851 |
| Si15 | O60 | 1.625721 |
| Si15 | O57 | 1.618090 |
| Si15 | O59 | 1.606072 |
| Si16 | O63 | 1.623576 |
| Si16 | O64 | 1.614487 |
| Si16 | O72 | 1.614200 |
| Si16 | O70 | 1.613774 |
| Si17 | O75 | 1.625358 |
| Si17 | O71 | 1.617281 |
| Si17 | O61 | 1.611492 |
| Si17 | O94 | 1.595163 |
| Si18 | O62 | 1.633002 |
| Si18 | O70 | 1.621221 |
| Si18 | O58 | 1.616050 |
| Si18 | O69 | 1.611013 |
| Si19 | O78 | 1.635554 |
| Si19 | O55 | 1.626841 |
| Si19 | O92 | 1.617686 |
| Si19 | O89 | 1.606030 |
| Si20 | O83 | 1.634362 |
| Si20 | O59 | 1.622293 |
| Si20 | O76 | 1.616515 |
| Si20 | O81 | 1.607832 |
| Si21 | O85 | 1.642887 |
| Si21 | O86 | 1.627498 |
| Si21 | O84 | 1.615270 |
| Si21 | O65 | 1.608189 |
| Si22 | O80 | 1.654197 |
| Si22 | O88 | 1.619868 |
| Si22 | O36 | 1.611583 |
| Si22 | O87 | 1.610125 |
| Si23 | O89 | 1.638704 |
| Si23 | O82 | 1.636105 |
| Si23 | O28 | 1.619580 |
| Si23 | O77 | 1.601280 |
| Si24 | O60 | 1.626832 |
| Si24 | O92 | 1.620542 |
| Si24 | O85 | 1.618273 |
| Si24 | O90 | 1.616933 |
| Si25 | O79 | 1.632636 |
| Si25 | O76 | 1.631280 |
| Si25 | O93 | 1.630863 |
| Si25 | O56 | 1.594835 |
| Si26 | O91 | 1.645069 |
| Si26 | O88 | 1.630017 |
| Si26 | O66 | 1.608687 |
| Si26 | O93 | 1.600245 |
| O27 | H108 | 0.979899 |
| O30 | Cd100 | 2.091442 |
| O30 | Al97 | 1.776599 |
| O31 | H109 | 0.964685 |
| O32 | H110 | 0.972443 |
| O33 | H111 | 0.970935 |
| O37 | H112 | 0.981879 |
| O38 | H113 | 0.979689 |
| O40 | H114 | 0.963391 |
| O42 | H115 | 0.964635 |
| O45 | H116 | 0.977425 |
| O46 | H117 | 0.958686 |
| O47 | H118 | 0.956322 |
| O49 | H119 | 0.971167 |
| O50 | H120 | 0.972863 |
| O52 | H121 | 0.960055 |
| O53 | H122 | 0.977058 |
| O56 | Al97 | 1.696536 |
| O62 | Co99 | 1.896595 |
| O62 | Al98 | 1.804933 |
| O65 | Al97 | 1.734424 |
| O67 | Al98 | 1.701134 |
| O73 | Al98 | 1.687774 |
| O74 | Al97 | 1.708870 |
| O77 | H123 | 0.981899 |
| O78 | H124 | 0.972803 |
| O79 | H125 | 0.970432 |
| O80 | H126 | 0.957801 |
| O81 | H127 | 0.968066 |
| O82 | H128 | 0.958886 |
| O83 | H129 | 0.959943 |
| O84 | H130 | 0.968819 |
| O86 | H131 | 0.966669 |
| O87 | H132 | 0.974683 |
| O90 | H133 | 0.972814 |
| O91 | H134 | 0.968488 |
| O94 | Al98 | 1.729662 |
| O95 | H135 | 0.979953 |
| Al97 | Cd100 | 2.784779 |
| Al98 | Co99 | 2.552871 |
| Co99 | O102 | 2.122774 |
| Co99 | O101 | 1.748630 |
| Cd100 | O101 | 2.423053 |
| Cd100 | H107 | 2.038560 |
| Cd100 | O102 | 1.956034 |
| O101 | O102 | 1.464884 |
| C103 | H107 | 1.114545 |
| C103 | H105 | 1.101534 |
| C103 | H106 | 1.089152 |
| C103 | H104 | 1.087858 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15024.10862023 | Eh |
| Nuclear Repulsion | 44666.74651628 | Eh |
| Electronic Energy | -59690.85513652 | Eh |
| One Electron Energy | -109797.03829365 | Eh |
| Two Electron Energy | 50106.18315714 | Eh |
| Potential Energy | -29879.22038300 | Eh |
| Kinetic Energy | 14855.11176277 | Eh |
| Virial Ratio | 2.01137634 | |
| Dispersion correction | -0.271320153 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.81811 | -30.34248 | -3.52436 |
| y | 156.13765 | -160.61987 | -4.48222 |
| z | 20.70632 | -17.46039 | 3.24593 |
| μ [Debye] | 16.67689 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15024.10862023 | Eh |
| Nuclear Repulsion | 44666.74651628 | Eh |
| <S^2> | 3.757 | (expected value: 3.75) |
| Dispersion correction | -0.271320153 | Eh |
Report data
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