GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocd_fa1_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303802 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CdCoO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.640757 |
| Si1 | O46 | 1.637510 |
| Si1 | O40 | 1.607720 |
| Si1 | O73 | 1.594343 |
| Si2 | O39 | 1.630467 |
| Si2 | O42 | 1.630201 |
| Si2 | O58 | 1.613811 |
| Si2 | O49 | 1.612210 |
| Si3 | O36 | 1.626589 |
| Si3 | O35 | 1.622927 |
| Si3 | O54 | 1.615573 |
| Si3 | O37 | 1.613252 |
| Si4 | O31 | 1.643805 |
| Si4 | O75 | 1.622017 |
| Si4 | O43 | 1.620181 |
| Si4 | O41 | 1.593278 |
| Si5 | O72 | 1.624015 |
| Si5 | O51 | 1.620146 |
| Si5 | O45 | 1.619269 |
| Si5 | O29 | 1.617814 |
| Si6 | O34 | 1.627963 |
| Si6 | O35 | 1.619980 |
| Si6 | O71 | 1.615685 |
| Si6 | O95 | 1.612316 |
| Si7 | O32 | 1.632532 |
| Si7 | O64 | 1.629681 |
| Si7 | O96 | 1.616229 |
| Si7 | O44 | 1.609528 |
| Si8 | O41 | 1.650019 |
| Si8 | O39 | 1.633666 |
| Si8 | O33 | 1.627405 |
| Si8 | O67 | 1.581786 |
| Si9 | O69 | 1.637712 |
| Si9 | O53 | 1.624603 |
| Si9 | O44 | 1.624130 |
| Si9 | O48 | 1.602468 |
| Si10 | O47 | 1.650903 |
| Si10 | O43 | 1.623138 |
| Si10 | O34 | 1.609930 |
| Si10 | O50 | 1.606213 |
| Si11 | O68 | 1.626843 |
| Si11 | O51 | 1.620267 |
| Si11 | O38 | 1.619843 |
| Si11 | O28 | 1.618447 |
| Si12 | O52 | 1.639404 |
| Si12 | O96 | 1.629346 |
| Si12 | O29 | 1.624419 |
| Si12 | O27 | 1.602311 |
| Si13 | O63 | 1.623126 |
| Si13 | O55 | 1.617497 |
| Si13 | O57 | 1.615821 |
| Si13 | O68 | 1.612552 |
| Si14 | O66 | 1.637553 |
| Si14 | O61 | 1.628924 |
| Si14 | O54 | 1.610009 |
| Si14 | O74 | 1.584029 |
| Si15 | O59 | 1.632897 |
| Si15 | O57 | 1.630025 |
| Si15 | O30 | 1.612380 |
| Si15 | O60 | 1.605883 |
| Si16 | O63 | 1.621112 |
| Si16 | O64 | 1.616494 |
| Si16 | O70 | 1.615707 |
| Si16 | O72 | 1.611397 |
| Si17 | O75 | 1.648995 |
| Si17 | O61 | 1.618597 |
| Si17 | O71 | 1.605982 |
| Si17 | O94 | 1.579812 |
| Si18 | O58 | 1.634506 |
| Si18 | O62 | 1.619163 |
| Si18 | O70 | 1.619111 |
| Si18 | O69 | 1.604960 |
| Si19 | O78 | 1.632186 |
| Si19 | O55 | 1.630694 |
| Si19 | O89 | 1.615244 |
| Si19 | O92 | 1.608697 |
| Si20 | O83 | 1.634201 |
| Si20 | O76 | 1.626534 |
| Si20 | O59 | 1.615330 |
| Si20 | O81 | 1.614816 |
| Si21 | O85 | 1.640124 |
| Si21 | O86 | 1.635726 |
| Si21 | O84 | 1.609613 |
| Si21 | O65 | 1.592497 |
| Si22 | O80 | 1.653368 |
| Si22 | O88 | 1.618910 |
| Si22 | O36 | 1.612712 |
| Si22 | O87 | 1.607291 |
| Si23 | O82 | 1.639951 |
| Si23 | O89 | 1.629884 |
| Si23 | O28 | 1.624456 |
| Si23 | O77 | 1.602104 |
| Si24 | O60 | 1.636563 |
| Si24 | O92 | 1.624784 |
| Si24 | O90 | 1.623600 |
| Si24 | O85 | 1.600658 |
| Si25 | O93 | 1.646941 |
| Si25 | O79 | 1.632068 |
| Si25 | O76 | 1.630461 |
| Si25 | O56 | 1.585037 |
| Si26 | O91 | 1.646596 |
| Si26 | O88 | 1.626767 |
| Si26 | O66 | 1.618774 |
| Si26 | O93 | 1.591222 |
| O27 | H108 | 0.980792 |
| O30 | Cd100 | 2.465548 |
| O30 | Al97 | 1.745420 |
| O31 | H109 | 0.962561 |
| O32 | H110 | 0.974020 |
| O33 | H111 | 0.971923 |
| O37 | H112 | 0.981270 |
| O38 | H113 | 0.978351 |
| O40 | H114 | 0.963596 |
| O42 | H115 | 0.963354 |
| O45 | H116 | 0.976770 |
| O46 | H117 | 0.959158 |
| O47 | H118 | 0.955640 |
| O49 | H119 | 0.970475 |
| O50 | H120 | 0.972522 |
| O52 | H121 | 0.959936 |
| O53 | H122 | 0.976997 |
| O56 | Al97 | 1.727697 |
| O62 | Al98 | 1.760816 |
| O65 | Al97 | 1.685210 |
| O67 | Al98 | 1.732441 |
| O73 | Al98 | 1.682117 |
| O74 | Al97 | 1.738551 |
| O77 | H123 | 0.980837 |
| O78 | H124 | 0.972795 |
| O79 | H125 | 0.972202 |
| O80 | H126 | 0.956038 |
| O81 | H127 | 0.971738 |
| O82 | H128 | 0.960930 |
| O83 | H129 | 0.965652 |
| O84 | H130 | 0.963627 |
| O86 | H131 | 0.959029 |
| O87 | H132 | 0.974609 |
| O90 | H133 | 0.975001 |
| O91 | H134 | 0.963517 |
| O94 | Al98 | 1.732603 |
| O95 | H135 | 0.979462 |
| Co99 | Cd100 | 2.419903 |
| Co99 | O102 | 1.953747 |
| Co99 | O101 | 1.606139 |
| O101 | C103 | 1.236196 |
| O102 | H107 | 0.979512 |
| O102 | H105 | 0.975066 |
| C103 | H106 | 1.095832 |
| C103 | H104 | 1.091264 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15024.19626819 | Eh |
| Nuclear Repulsion | 44918.96084868 | Eh |
| Electronic Energy | -59943.15711687 | Eh |
| One Electron Energy | -110300.77041854 | Eh |
| Two Electron Energy | 50357.61330167 | Eh |
| Potential Energy | -29879.05986539 | Eh |
| Kinetic Energy | 14854.86359721 | Eh |
| Virial Ratio | 2.01139914 | |
| Dispersion correction | -0.278282739 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -140.76481 | 138.76901 | -1.99580 |
| y | 23.51634 | -24.39523 | -0.87889 |
| z | 15.76054 | -13.94838 | 1.81217 |
| μ [Debye] | 7.20707 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15024.19626819 | Eh |
| Nuclear Repulsion | 44918.96084868 | Eh |
| <S^2> | 0.859 | (expected value: 0.75) |
| Dispersion correction | -0.278282739 | Eh |
Report data
This HTML file
