GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS cocu_ba_ms2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303773 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CoCuO70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.638820 |
| Si1 | O46 | 1.636078 |
| Si1 | O40 | 1.605943 |
| Si1 | O73 | 1.598792 |
| Si2 | O42 | 1.637083 |
| Si2 | O39 | 1.629431 |
| Si2 | O58 | 1.620610 |
| Si2 | O49 | 1.610339 |
| Si3 | O54 | 1.627390 |
| Si3 | O35 | 1.626657 |
| Si3 | O36 | 1.624707 |
| Si3 | O37 | 1.617361 |
| Si4 | O31 | 1.639838 |
| Si4 | O43 | 1.627234 |
| Si4 | O75 | 1.624128 |
| Si4 | O41 | 1.586769 |
| Si5 | O72 | 1.626734 |
| Si5 | O51 | 1.619941 |
| Si5 | O45 | 1.619730 |
| Si5 | O29 | 1.618237 |
| Si6 | O71 | 1.620207 |
| Si6 | O34 | 1.619831 |
| Si6 | O35 | 1.618176 |
| Si6 | O95 | 1.611439 |
| Si7 | O32 | 1.633453 |
| Si7 | O64 | 1.628137 |
| Si7 | O96 | 1.616800 |
| Si7 | O44 | 1.613195 |
| Si8 | O41 | 1.646884 |
| Si8 | O33 | 1.630817 |
| Si8 | O39 | 1.626173 |
| Si8 | O67 | 1.588594 |
| Si9 | O69 | 1.637639 |
| Si9 | O53 | 1.625671 |
| Si9 | O44 | 1.624390 |
| Si9 | O48 | 1.605480 |
| Si10 | O47 | 1.650576 |
| Si10 | O43 | 1.618946 |
| Si10 | O34 | 1.613394 |
| Si10 | O50 | 1.604877 |
| Si11 | O68 | 1.623804 |
| Si11 | O51 | 1.620713 |
| Si11 | O38 | 1.618640 |
| Si11 | O28 | 1.617004 |
| Si12 | O52 | 1.639681 |
| Si12 | O96 | 1.630596 |
| Si12 | O29 | 1.624385 |
| Si12 | O27 | 1.602460 |
| Si13 | O63 | 1.622986 |
| Si13 | O55 | 1.614604 |
| Si13 | O57 | 1.613683 |
| Si13 | O68 | 1.609886 |
| Si14 | O61 | 1.662210 |
| Si14 | O66 | 1.620481 |
| Si14 | O54 | 1.617441 |
| Si14 | O74 | 1.591548 |
| Si15 | O30 | 1.622750 |
| Si15 | O59 | 1.620885 |
| Si15 | O57 | 1.619985 |
| Si15 | O60 | 1.608627 |
| Si16 | O63 | 1.620090 |
| Si16 | O70 | 1.620000 |
| Si16 | O64 | 1.615116 |
| Si16 | O72 | 1.611388 |
| Si17 | O61 | 1.667148 |
| Si17 | O75 | 1.613841 |
| Si17 | O71 | 1.599534 |
| Si17 | O94 | 1.592494 |
| Si18 | O62 | 1.650495 |
| Si18 | O58 | 1.623854 |
| Si18 | O70 | 1.615265 |
| Si18 | O69 | 1.606234 |
| Si19 | O78 | 1.631836 |
| Si19 | O55 | 1.628038 |
| Si19 | O89 | 1.616577 |
| Si19 | O92 | 1.608678 |
| Si20 | O83 | 1.635011 |
| Si20 | O76 | 1.626137 |
| Si20 | O59 | 1.615961 |
| Si20 | O81 | 1.611768 |
| Si21 | O85 | 1.638757 |
| Si21 | O86 | 1.637490 |
| Si21 | O84 | 1.608834 |
| Si21 | O65 | 1.598790 |
| Si22 | O80 | 1.654874 |
| Si22 | O88 | 1.618542 |
| Si22 | O36 | 1.616235 |
| Si22 | O87 | 1.608199 |
| Si23 | O82 | 1.639465 |
| Si23 | O89 | 1.629261 |
| Si23 | O28 | 1.624132 |
| Si23 | O77 | 1.601888 |
| Si24 | O60 | 1.633945 |
| Si24 | O92 | 1.624294 |
| Si24 | O90 | 1.623762 |
| Si24 | O85 | 1.604119 |
| Si25 | O93 | 1.649223 |
| Si25 | O79 | 1.633024 |
| Si25 | O76 | 1.625206 |
| Si25 | O56 | 1.588080 |
| Si26 | O91 | 1.641659 |
| Si26 | O88 | 1.629866 |
| Si26 | O66 | 1.628441 |
| Si26 | O93 | 1.589191 |
| O27 | H101 | 0.980611 |
| O30 | Cu100 | 2.040568 |
| O30 | Al97 | 1.761455 |
| O31 | H102 | 0.963419 |
| O32 | H103 | 0.977456 |
| O33 | H104 | 0.972890 |
| O37 | H105 | 0.989392 |
| O38 | H106 | 0.976610 |
| O40 | H107 | 0.962667 |
| O42 | H108 | 0.969606 |
| O45 | H109 | 0.978188 |
| O46 | H110 | 0.960886 |
| O47 | H111 | 0.955754 |
| O49 | H112 | 0.972473 |
| O50 | H113 | 0.969577 |
| O52 | H114 | 0.960797 |
| O53 | H115 | 0.982642 |
| O56 | Al97 | 1.713388 |
| O61 | Co99 | 2.161248 |
| O62 | Co99 | 1.942177 |
| O62 | Al98 | 1.812354 |
| O65 | Al97 | 1.689510 |
| O67 | Al98 | 1.711359 |
| O73 | Al98 | 1.677443 |
| O74 | Al97 | 1.758003 |
| O77 | H116 | 0.978746 |
| O78 | H117 | 0.972648 |
| O79 | H118 | 0.976442 |
| O80 | H119 | 0.959433 |
| O81 | H120 | 0.970915 |
| O82 | H121 | 0.959582 |
| O83 | H122 | 0.963240 |
| O84 | H123 | 0.964637 |
| O86 | H124 | 0.963064 |
| O87 | H125 | 0.979556 |
| O90 | H126 | 0.975400 |
| O91 | H127 | 0.963324 |
| O94 | Al98 | 1.753495 |
| O95 | H128 | 0.978888 |
| Al98 | Co99 | 2.639040 |
| Co99 | Cu100 | 2.459801 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16305.89995584 | Eh |
| Nuclear Repulsion | 43339.24670911 | Eh |
| Electronic Energy | -59645.14666495 | Eh |
| One Electron Energy | -108874.34145874 | Eh |
| Two Electron Energy | 49229.19479379 | Eh |
| Potential Energy | -32543.45483869 | Eh |
| Kinetic Energy | 16237.55488285 | Eh |
| Virial Ratio | 2.00420907 | |
| Dispersion correction | -0.254238693 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.29831 | -1.18133 | -2.47964 |
| y | -0.20430 | -0.23803 | -0.44233 |
| z | 10.97746 | -9.87000 | 1.10745 |
| μ [Debye] | 6.99373 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16305.89995584 | Eh |
| Nuclear Repulsion | 43339.24670911 | Eh |
| <S^2> | 2.148 | (expected value: 2) |
| Dispersion correction | -0.254238693 | Eh |
Report data
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