GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_ma2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303793 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CdCoO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.641482 |
| Si1 | O46 | 1.631070 |
| Si1 | O40 | 1.617232 |
| Si1 | O73 | 1.598400 |
| Si2 | O42 | 1.635892 |
| Si2 | O39 | 1.622652 |
| Si2 | O58 | 1.616537 |
| Si2 | O49 | 1.610380 |
| Si3 | O36 | 1.626014 |
| Si3 | O35 | 1.625591 |
| Si3 | O37 | 1.615402 |
| Si3 | O54 | 1.611302 |
| Si4 | O31 | 1.639470 |
| Si4 | O43 | 1.627425 |
| Si4 | O75 | 1.615730 |
| Si4 | O41 | 1.595354 |
| Si5 | O72 | 1.631053 |
| Si5 | O29 | 1.621240 |
| Si5 | O45 | 1.619829 |
| Si5 | O51 | 1.616331 |
| Si6 | O34 | 1.631103 |
| Si6 | O71 | 1.627191 |
| Si6 | O95 | 1.619642 |
| Si6 | O35 | 1.618591 |
| Si7 | O32 | 1.639552 |
| Si7 | O64 | 1.632566 |
| Si7 | O44 | 1.610666 |
| Si7 | O96 | 1.607676 |
| Si8 | O41 | 1.637635 |
| Si8 | O33 | 1.630272 |
| Si8 | O39 | 1.623856 |
| Si8 | O67 | 1.594952 |
| Si9 | O44 | 1.631532 |
| Si9 | O69 | 1.622351 |
| Si9 | O53 | 1.620574 |
| Si9 | O48 | 1.610999 |
| Si10 | O47 | 1.654214 |
| Si10 | O43 | 1.620761 |
| Si10 | O34 | 1.614107 |
| Si10 | O50 | 1.609685 |
| Si11 | O51 | 1.625248 |
| Si11 | O68 | 1.624803 |
| Si11 | O38 | 1.618779 |
| Si11 | O28 | 1.616026 |
| Si12 | O96 | 1.638665 |
| Si12 | O52 | 1.637597 |
| Si12 | O29 | 1.621677 |
| Si12 | O27 | 1.601848 |
| Si13 | O63 | 1.641010 |
| Si13 | O55 | 1.617860 |
| Si13 | O68 | 1.612653 |
| Si13 | O57 | 1.605446 |
| Si14 | O61 | 1.629632 |
| Si14 | O66 | 1.619096 |
| Si14 | O54 | 1.617960 |
| Si14 | O74 | 1.585858 |
| Si15 | O57 | 1.633601 |
| Si15 | O59 | 1.620677 |
| Si15 | O60 | 1.614897 |
| Si15 | O30 | 1.611060 |
| Si16 | O64 | 1.633564 |
| Si16 | O63 | 1.623794 |
| Si16 | O70 | 1.611120 |
| Si16 | O72 | 1.606201 |
| Si17 | O94 | 1.629265 |
| Si17 | O71 | 1.621548 |
| Si17 | O75 | 1.618016 |
| Si17 | O61 | 1.607367 |
| Si18 | O70 | 1.626125 |
| Si18 | O69 | 1.622909 |
| Si18 | O58 | 1.615636 |
| Si18 | O62 | 1.601637 |
| Si19 | O78 | 1.634640 |
| Si19 | O55 | 1.631365 |
| Si19 | O89 | 1.616959 |
| Si19 | O92 | 1.603554 |
| Si20 | O83 | 1.636590 |
| Si20 | O76 | 1.623177 |
| Si20 | O59 | 1.617170 |
| Si20 | O81 | 1.612254 |
| Si21 | O85 | 1.641973 |
| Si21 | O86 | 1.637933 |
| Si21 | O84 | 1.611764 |
| Si21 | O65 | 1.594736 |
| Si22 | O80 | 1.654469 |
| Si22 | O88 | 1.617451 |
| Si22 | O36 | 1.614265 |
| Si22 | O87 | 1.608082 |
| Si23 | O82 | 1.641674 |
| Si23 | O89 | 1.627748 |
| Si23 | O28 | 1.625351 |
| Si23 | O77 | 1.601351 |
| Si24 | O92 | 1.629932 |
| Si24 | O60 | 1.628359 |
| Si24 | O90 | 1.624831 |
| Si24 | O85 | 1.603692 |
| Si25 | O93 | 1.645592 |
| Si25 | O79 | 1.633578 |
| Si25 | O76 | 1.629999 |
| Si25 | O56 | 1.587449 |
| Si26 | O91 | 1.643972 |
| Si26 | O88 | 1.632912 |
| Si26 | O66 | 1.614868 |
| Si26 | O93 | 1.589972 |
| O27 | H107 | 0.984370 |
| O30 | Cd100 | 2.479708 |
| O30 | Al97 | 1.759958 |
| O31 | H108 | 0.964938 |
| O32 | H109 | 0.971534 |
| O33 | H110 | 0.968039 |
| O37 | H111 | 0.981220 |
| O38 | H112 | 0.980470 |
| O40 | H113 | 0.968238 |
| O42 | H114 | 0.960330 |
| O45 | H115 | 0.983312 |
| O46 | H116 | 0.963210 |
| O47 | H117 | 0.960126 |
| O49 | H118 | 0.970183 |
| O50 | H119 | 0.978405 |
| O52 | H120 | 0.960368 |
| O53 | H121 | 0.975222 |
| O56 | Al97 | 1.718491 |
| O62 | Al98 | 1.742870 |
| O65 | Al97 | 1.699846 |
| O67 | Al98 | 1.692431 |
| O73 | Al98 | 1.713222 |
| O74 | Al97 | 1.736028 |
| O77 | H122 | 0.981336 |
| O78 | H123 | 0.971983 |
| O79 | H124 | 0.969754 |
| O80 | H125 | 0.955850 |
| O81 | H126 | 0.969760 |
| O82 | H127 | 0.960641 |
| O83 | H128 | 0.962500 |
| O84 | H129 | 0.965204 |
| O86 | H130 | 0.964488 |
| O87 | H131 | 0.972699 |
| O90 | H132 | 0.976672 |
| O91 | H133 | 0.965178 |
| O94 | Co99 | 2.025507 |
| O94 | Al98 | 1.786972 |
| O95 | H134 | 0.986830 |
| Al98 | Co99 | 2.547611 |
| Co99 | Cd100 | 2.418993 |
| Co99 | O101 | 1.881648 |
| O101 | C102 | 1.450459 |
| O101 | H104 | 0.972827 |
| C102 | H105 | 1.090021 |
| C102 | H103 | 1.089550 |
| C102 | H106 | 1.089383 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -14949.12730610 | Eh |
| Nuclear Repulsion | 43962.00642143 | Eh |
| Electronic Energy | -58911.13372753 | Eh |
| One Electron Energy | -108287.62614240 | Eh |
| Two Electron Energy | 49376.49241487 | Eh |
| Potential Energy | -29728.87968785 | Eh |
| Kinetic Energy | 14779.75238175 | Eh |
| Virial Ratio | 2.01145993 | |
| Dispersion correction | -0.269332545 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.04086 | -6.99967 | -5.95881 |
| y | 60.02394 | -60.22741 | -0.20347 |
| z | 45.74851 | -42.84878 | 2.89973 |
| μ [Debye] | 16.85219 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -14949.1273061 | Eh |
| Nuclear Repulsion | 43962.00642143 | Eh |
| <S^2> | 3.754 | (expected value: 3.75) |
| Dispersion correction | -0.269332545 | Eh |
Report data
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