GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocu_ma2_ms0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303770 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoCuO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.640092 |
| Si1 | O46 | 1.633859 |
| Si1 | O40 | 1.609318 |
| Si1 | O73 | 1.594957 |
| Si2 | O42 | 1.637674 |
| Si2 | O39 | 1.626144 |
| Si2 | O58 | 1.619452 |
| Si2 | O49 | 1.611430 |
| Si3 | O36 | 1.625735 |
| Si3 | O35 | 1.622513 |
| Si3 | O54 | 1.620991 |
| Si3 | O37 | 1.615929 |
| Si4 | O31 | 1.641304 |
| Si4 | O43 | 1.629677 |
| Si4 | O75 | 1.623557 |
| Si4 | O41 | 1.588559 |
| Si5 | O72 | 1.629852 |
| Si5 | O51 | 1.619716 |
| Si5 | O45 | 1.617177 |
| Si5 | O29 | 1.615751 |
| Si6 | O34 | 1.624430 |
| Si6 | O35 | 1.621318 |
| Si6 | O71 | 1.618985 |
| Si6 | O95 | 1.614489 |
| Si7 | O64 | 1.634761 |
| Si7 | O32 | 1.632733 |
| Si7 | O96 | 1.615032 |
| Si7 | O44 | 1.605883 |
| Si8 | O41 | 1.644659 |
| Si8 | O33 | 1.633576 |
| Si8 | O39 | 1.626531 |
| Si8 | O67 | 1.589360 |
| Si9 | O44 | 1.630720 |
| Si9 | O69 | 1.630452 |
| Si9 | O53 | 1.623872 |
| Si9 | O48 | 1.602637 |
| Si10 | O47 | 1.652957 |
| Si10 | O43 | 1.617846 |
| Si10 | O34 | 1.614005 |
| Si10 | O50 | 1.606768 |
| Si11 | O68 | 1.629016 |
| Si11 | O51 | 1.620405 |
| Si11 | O38 | 1.617060 |
| Si11 | O28 | 1.615479 |
| Si12 | O52 | 1.639097 |
| Si12 | O96 | 1.630177 |
| Si12 | O29 | 1.625145 |
| Si12 | O27 | 1.601137 |
| Si13 | O63 | 1.641052 |
| Si13 | O55 | 1.616092 |
| Si13 | O57 | 1.608207 |
| Si13 | O68 | 1.605430 |
| Si14 | O61 | 1.633362 |
| Si14 | O66 | 1.618192 |
| Si14 | O54 | 1.615772 |
| Si14 | O74 | 1.603485 |
| Si15 | O57 | 1.634629 |
| Si15 | O59 | 1.621260 |
| Si15 | O60 | 1.613204 |
| Si15 | O30 | 1.606807 |
| Si16 | O63 | 1.639980 |
| Si16 | O64 | 1.617140 |
| Si16 | O70 | 1.610461 |
| Si16 | O72 | 1.604732 |
| Si17 | O61 | 1.637411 |
| Si17 | O75 | 1.616397 |
| Si17 | O71 | 1.611768 |
| Si17 | O94 | 1.599828 |
| Si18 | O70 | 1.631023 |
| Si18 | O58 | 1.622000 |
| Si18 | O62 | 1.621195 |
| Si18 | O69 | 1.611690 |
| Si19 | O55 | 1.633855 |
| Si19 | O78 | 1.632107 |
| Si19 | O89 | 1.615066 |
| Si19 | O92 | 1.604279 |
| Si20 | O83 | 1.635840 |
| Si20 | O76 | 1.624602 |
| Si20 | O59 | 1.616991 |
| Si20 | O81 | 1.612413 |
| Si21 | O85 | 1.639981 |
| Si21 | O86 | 1.635461 |
| Si21 | O84 | 1.611157 |
| Si21 | O65 | 1.596366 |
| Si22 | O80 | 1.653887 |
| Si22 | O88 | 1.618178 |
| Si22 | O36 | 1.614636 |
| Si22 | O87 | 1.608078 |
| Si23 | O82 | 1.639217 |
| Si23 | O89 | 1.629262 |
| Si23 | O28 | 1.625042 |
| Si23 | O77 | 1.600884 |
| Si24 | O92 | 1.630006 |
| Si24 | O60 | 1.628353 |
| Si24 | O90 | 1.623608 |
| Si24 | O85 | 1.604015 |
| Si25 | O93 | 1.646218 |
| Si25 | O79 | 1.633474 |
| Si25 | O76 | 1.625603 |
| Si25 | O56 | 1.588723 |
| Si26 | O91 | 1.641422 |
| Si26 | O88 | 1.629840 |
| Si26 | O66 | 1.623973 |
| Si26 | O93 | 1.589888 |
| O27 | H107 | 0.980716 |
| O30 | Al97 | 1.753485 |
| O31 | H108 | 0.963173 |
| O32 | H109 | 0.973200 |
| O33 | H110 | 0.972552 |
| O37 | H111 | 0.983682 |
| O38 | H112 | 0.977010 |
| O40 | H113 | 0.962820 |
| O42 | H114 | 0.966881 |
| O45 | H115 | 0.977112 |
| O46 | H116 | 0.957916 |
| O47 | H117 | 0.956919 |
| O49 | H118 | 0.972227 |
| O50 | H119 | 0.971708 |
| O52 | H120 | 0.960276 |
| O53 | H121 | 0.978647 |
| O56 | Al97 | 1.711175 |
| O62 | Co99 | 2.009471 |
| O62 | Al98 | 1.781257 |
| O65 | Al97 | 1.691561 |
| O67 | Al98 | 1.707796 |
| O73 | Al98 | 1.684029 |
| O74 | Cu100 | 1.996366 |
| O74 | Al97 | 1.749914 |
| O77 | H122 | 0.979742 |
| O78 | H123 | 0.971291 |
| O79 | H124 | 0.972914 |
| O80 | H125 | 0.957958 |
| O81 | H126 | 0.970439 |
| O82 | H127 | 0.959995 |
| O83 | H128 | 0.962737 |
| O84 | H129 | 0.966090 |
| O86 | H130 | 0.960875 |
| O87 | H131 | 0.976069 |
| O90 | H132 | 0.975738 |
| O91 | H133 | 0.963536 |
| O94 | Co99 | 2.019521 |
| O94 | Al98 | 1.754550 |
| O95 | H134 | 0.981882 |
| Al97 | Cu100 | 2.554773 |
| Al98 | Co99 | 2.574644 |
| Co99 | Cu100 | 2.557898 |
| Co99 | O101 | 2.011114 |
| Cu100 | O101 | 1.992383 |
| O101 | C102 | 1.443731 |
| O101 | H104 | 0.992651 |
| C102 | H103 | 1.092653 |
| C102 | H105 | 1.092151 |
| C102 | H106 | 1.088652 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16421.40339535 | Eh |
| Nuclear Repulsion | 45068.38982620 | Eh |
| Electronic Energy | -61489.79322154 | Eh |
| One Electron Energy | -112484.54365249 | Eh |
| Two Electron Energy | 50994.75043095 | Eh |
| Potential Energy | -32773.52902180 | Eh |
| Kinetic Energy | 16352.12562645 | Eh |
| Virial Ratio | 2.00423662 | |
| Dispersion correction | -0.269713053 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.15430 | 2.72543 | -3.42886 |
| y | -2.13757 | 0.38492 | -1.75266 |
| z | 15.03619 | -12.25400 | 2.78219 |
| μ [Debye] | 12.07540 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -16421.40339535 | Eh |
| Nuclear Repulsion | 45068.3898262 | Eh |
| Dispersion correction | -0.269713053 | Eh |
Report data
This HTML file
