GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocu_rc2_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303761 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoCuO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O46 | 1.633056 |
| Si1 | O48 | 1.632652 |
| Si1 | O40 | 1.603303 |
| Si1 | O73 | 1.603000 |
| Si2 | O42 | 1.633964 |
| Si2 | O39 | 1.627108 |
| Si2 | O58 | 1.621871 |
| Si2 | O49 | 1.608196 |
| Si3 | O35 | 1.629687 |
| Si3 | O36 | 1.626067 |
| Si3 | O37 | 1.614461 |
| Si3 | O54 | 1.613138 |
| Si4 | O31 | 1.637261 |
| Si4 | O43 | 1.623802 |
| Si4 | O75 | 1.620034 |
| Si4 | O41 | 1.593290 |
| Si5 | O72 | 1.629629 |
| Si5 | O45 | 1.620157 |
| Si5 | O29 | 1.619365 |
| Si5 | O51 | 1.618754 |
| Si6 | O71 | 1.630074 |
| Si6 | O34 | 1.628359 |
| Si6 | O95 | 1.615223 |
| Si6 | O35 | 1.614205 |
| Si7 | O32 | 1.630762 |
| Si7 | O64 | 1.626296 |
| Si7 | O44 | 1.615616 |
| Si7 | O96 | 1.615314 |
| Si8 | O41 | 1.634300 |
| Si8 | O33 | 1.627570 |
| Si8 | O39 | 1.624155 |
| Si8 | O67 | 1.596619 |
| Si9 | O69 | 1.639599 |
| Si9 | O53 | 1.622025 |
| Si9 | O44 | 1.617427 |
| Si9 | O48 | 1.607132 |
| Si10 | O47 | 1.650963 |
| Si10 | O43 | 1.622809 |
| Si10 | O34 | 1.612977 |
| Si10 | O50 | 1.606418 |
| Si11 | O68 | 1.624563 |
| Si11 | O51 | 1.622494 |
| Si11 | O38 | 1.618245 |
| Si11 | O28 | 1.616451 |
| Si12 | O52 | 1.638790 |
| Si12 | O96 | 1.633058 |
| Si12 | O29 | 1.624418 |
| Si12 | O27 | 1.602353 |
| Si13 | O63 | 1.624040 |
| Si13 | O57 | 1.613977 |
| Si13 | O55 | 1.613451 |
| Si13 | O68 | 1.611366 |
| Si14 | O61 | 1.632243 |
| Si14 | O66 | 1.623322 |
| Si14 | O54 | 1.620108 |
| Si14 | O74 | 1.581511 |
| Si15 | O30 | 1.625104 |
| Si15 | O57 | 1.622247 |
| Si15 | O59 | 1.616081 |
| Si15 | O60 | 1.608688 |
| Si16 | O70 | 1.627345 |
| Si16 | O64 | 1.614945 |
| Si16 | O63 | 1.613896 |
| Si16 | O72 | 1.611851 |
| Si17 | O94 | 1.631971 |
| Si17 | O75 | 1.615988 |
| Si17 | O71 | 1.609156 |
| Si17 | O61 | 1.604875 |
| Si18 | O62 | 1.652934 |
| Si18 | O58 | 1.618249 |
| Si18 | O70 | 1.608966 |
| Si18 | O69 | 1.606457 |
| Si19 | O78 | 1.631162 |
| Si19 | O55 | 1.628351 |
| Si19 | O89 | 1.617477 |
| Si19 | O92 | 1.607779 |
| Si20 | O83 | 1.633675 |
| Si20 | O76 | 1.621488 |
| Si20 | O59 | 1.620473 |
| Si20 | O81 | 1.611723 |
| Si21 | O85 | 1.640028 |
| Si21 | O86 | 1.635536 |
| Si21 | O84 | 1.608892 |
| Si21 | O65 | 1.595198 |
| Si22 | O80 | 1.654915 |
| Si22 | O88 | 1.617712 |
| Si22 | O36 | 1.615690 |
| Si22 | O87 | 1.607909 |
| Si23 | O82 | 1.639739 |
| Si23 | O89 | 1.629204 |
| Si23 | O28 | 1.625149 |
| Si23 | O77 | 1.601545 |
| Si24 | O60 | 1.636339 |
| Si24 | O92 | 1.623726 |
| Si24 | O90 | 1.623221 |
| Si24 | O85 | 1.602110 |
| Si25 | O93 | 1.644756 |
| Si25 | O79 | 1.633690 |
| Si25 | O76 | 1.630451 |
| Si25 | O56 | 1.587250 |
| Si26 | O91 | 1.644678 |
| Si26 | O88 | 1.632560 |
| Si26 | O66 | 1.618795 |
| Si26 | O93 | 1.591005 |
| O27 | H107 | 0.981474 |
| O30 | Cu100 | 1.803554 |
| O30 | Al97 | 1.754872 |
| O31 | H108 | 0.961944 |
| O32 | H109 | 0.974314 |
| O33 | H110 | 0.967590 |
| O37 | H111 | 0.982594 |
| O38 | H112 | 0.977360 |
| O40 | H113 | 0.961738 |
| O42 | H114 | 0.965153 |
| O45 | H115 | 0.979759 |
| O46 | H116 | 0.957110 |
| O47 | H117 | 0.958441 |
| O49 | H118 | 0.971721 |
| O50 | H119 | 0.973027 |
| O52 | H120 | 0.961042 |
| O53 | H121 | 0.977413 |
| O56 | Al97 | 1.715312 |
| O62 | Co99 | 1.892802 |
| O62 | Al98 | 1.798137 |
| O65 | Al97 | 1.689692 |
| O67 | Al98 | 1.688928 |
| O73 | Al98 | 1.672709 |
| O74 | Al97 | 1.740657 |
| O77 | H122 | 0.979467 |
| O78 | H123 | 0.971638 |
| O79 | H124 | 0.971811 |
| O80 | H125 | 0.956580 |
| O81 | H126 | 0.969759 |
| O82 | H127 | 0.959546 |
| O83 | H128 | 0.960655 |
| O84 | H129 | 0.965266 |
| O86 | H130 | 0.958776 |
| O87 | H131 | 0.975212 |
| O90 | H132 | 0.973785 |
| O91 | H133 | 0.964486 |
| O94 | Co99 | 1.986680 |
| O94 | Al98 | 1.764873 |
| O95 | H134 | 0.983930 |
| Al97 | Cu100 | 2.548419 |
| Al98 | Co99 | 2.556409 |
| Co99 | O101 | 1.527208 |
| Cu100 | O101 | 1.714194 |
| C102 | H104 | 1.082591 |
| C102 | H105 | 1.082301 |
| C102 | H103 | 1.082051 |
| C102 | H106 | 1.080912 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16421.42153824 | Eh |
| Nuclear Repulsion | 44795.03885895 | Eh |
| Electronic Energy | -61216.46039719 | Eh |
| One Electron Energy | -111933.38120655 | Eh |
| Two Electron Energy | 50716.92080936 | Eh |
| Potential Energy | -32774.14865677 | Eh |
| Kinetic Energy | 16352.72711853 | Eh |
| Virial Ratio | 2.00420079 | |
| Dispersion correction | -0.260579885 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.04653 | 9.86064 | -3.18589 |
| y | -5.20243 | 4.56070 | -0.64173 |
| z | 8.69280 | -6.53075 | 2.16205 |
| μ [Debye] | 9.92155 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16421.42153824 | Eh |
| Nuclear Repulsion | 44795.03885895 | Eh |
| <S^2> | 2.378 | (expected value: 2) |
| Dispersion correction | -0.260579885 | Eh |
Report data
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