GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_fa1_ms1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303734 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoNiO72Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.636252 |
| Si1 | O46 | 1.635828 |
| Si1 | O40 | 1.609082 |
| Si1 | O73 | 1.600497 |
| Si2 | O42 | 1.635598 |
| Si2 | O39 | 1.627870 |
| Si2 | O58 | 1.616404 |
| Si2 | O49 | 1.610913 |
| Si3 | O36 | 1.625491 |
| Si3 | O35 | 1.621679 |
| Si3 | O54 | 1.619435 |
| Si3 | O37 | 1.613251 |
| Si4 | O31 | 1.640482 |
| Si4 | O43 | 1.628841 |
| Si4 | O75 | 1.624084 |
| Si4 | O41 | 1.588013 |
| Si5 | O72 | 1.622981 |
| Si5 | O51 | 1.619581 |
| Si5 | O45 | 1.619087 |
| Si5 | O29 | 1.618756 |
| Si6 | O34 | 1.626059 |
| Si6 | O71 | 1.624196 |
| Si6 | O35 | 1.621438 |
| Si6 | O95 | 1.614689 |
| Si7 | O32 | 1.633254 |
| Si7 | O64 | 1.626964 |
| Si7 | O96 | 1.616678 |
| Si7 | O44 | 1.611656 |
| Si8 | O41 | 1.644401 |
| Si8 | O33 | 1.631986 |
| Si8 | O39 | 1.623643 |
| Si8 | O67 | 1.590654 |
| Si9 | O69 | 1.634158 |
| Si9 | O53 | 1.624284 |
| Si9 | O44 | 1.623031 |
| Si9 | O48 | 1.606340 |
| Si10 | O47 | 1.653449 |
| Si10 | O43 | 1.619524 |
| Si10 | O34 | 1.614968 |
| Si10 | O50 | 1.606596 |
| Si11 | O68 | 1.623186 |
| Si11 | O51 | 1.620615 |
| Si11 | O38 | 1.619879 |
| Si11 | O28 | 1.619080 |
| Si12 | O52 | 1.639756 |
| Si12 | O96 | 1.630751 |
| Si12 | O29 | 1.623316 |
| Si12 | O27 | 1.602614 |
| Si13 | O63 | 1.618132 |
| Si13 | O55 | 1.617502 |
| Si13 | O57 | 1.614761 |
| Si13 | O68 | 1.613734 |
| Si14 | O61 | 1.627809 |
| Si14 | O66 | 1.619179 |
| Si14 | O54 | 1.610129 |
| Si14 | O74 | 1.598699 |
| Si15 | O59 | 1.629812 |
| Si15 | O57 | 1.626941 |
| Si15 | O60 | 1.611788 |
| Si15 | O30 | 1.607996 |
| Si16 | O64 | 1.617208 |
| Si16 | O70 | 1.616290 |
| Si16 | O63 | 1.614938 |
| Si16 | O72 | 1.611859 |
| Si17 | O61 | 1.620224 |
| Si17 | O75 | 1.615629 |
| Si17 | O71 | 1.613721 |
| Si17 | O94 | 1.606929 |
| Si18 | O62 | 1.629912 |
| Si18 | O58 | 1.621164 |
| Si18 | O70 | 1.613181 |
| Si18 | O69 | 1.610028 |
| Si19 | O78 | 1.633862 |
| Si19 | O55 | 1.627865 |
| Si19 | O89 | 1.616214 |
| Si19 | O92 | 1.609407 |
| Si20 | O83 | 1.634269 |
| Si20 | O76 | 1.628225 |
| Si20 | O81 | 1.614129 |
| Si20 | O59 | 1.613320 |
| Si21 | O85 | 1.637695 |
| Si21 | O86 | 1.637001 |
| Si21 | O84 | 1.610469 |
| Si21 | O65 | 1.595245 |
| Si22 | O80 | 1.652875 |
| Si22 | O88 | 1.619663 |
| Si22 | O36 | 1.614240 |
| Si22 | O87 | 1.607117 |
| Si23 | O82 | 1.640190 |
| Si23 | O89 | 1.629860 |
| Si23 | O28 | 1.623489 |
| Si23 | O77 | 1.602739 |
| Si24 | O60 | 1.630976 |
| Si24 | O92 | 1.626102 |
| Si24 | O90 | 1.624742 |
| Si24 | O85 | 1.605522 |
| Si25 | O93 | 1.650227 |
| Si25 | O79 | 1.630904 |
| Si25 | O76 | 1.625479 |
| Si25 | O56 | 1.585962 |
| Si26 | O91 | 1.641463 |
| Si26 | O88 | 1.626603 |
| Si26 | O66 | 1.623253 |
| Si26 | O93 | 1.588118 |
| O27 | H108 | 0.980260 |
| O30 | Al97 | 1.749835 |
| O31 | H109 | 0.962570 |
| O32 | H110 | 0.973375 |
| O33 | H111 | 0.971533 |
| O37 | H112 | 0.981236 |
| O38 | H113 | 0.977168 |
| O40 | H114 | 0.963870 |
| O42 | H115 | 0.964235 |
| O45 | H116 | 0.976404 |
| O46 | H117 | 0.960709 |
| O47 | H118 | 0.957920 |
| O49 | H119 | 0.971435 |
| O50 | H120 | 0.973725 |
| O52 | H121 | 0.959482 |
| O53 | H122 | 0.976630 |
| O56 | Al97 | 1.714192 |
| O62 | Co99 | 2.015051 |
| O62 | Al98 | 1.767172 |
| O65 | Al97 | 1.685850 |
| O67 | Al98 | 1.703982 |
| O73 | Al98 | 1.683923 |
| O74 | Ni100 | 2.090404 |
| O74 | Al97 | 1.754961 |
| O77 | H123 | 0.980545 |
| O78 | H124 | 0.973481 |
| O79 | H125 | 0.970766 |
| O80 | H126 | 0.956634 |
| O81 | H127 | 0.971593 |
| O82 | H128 | 0.960097 |
| O83 | H129 | 0.963387 |
| O84 | H130 | 0.964756 |
| O86 | H131 | 0.959967 |
| O87 | H132 | 0.975327 |
| O90 | H133 | 0.975887 |
| O91 | H134 | 0.962876 |
| O94 | Co99 | 2.065461 |
| O94 | Al98 | 1.763860 |
| O95 | H135 | 0.984324 |
| Al98 | Co99 | 2.647255 |
| Co99 | Ni100 | 2.269304 |
| Co99 | O101 | 1.748974 |
| Ni100 | C103 | 1.889579 |
| Ni100 | O101 | 1.739611 |
| O101 | C103 | 1.316505 |
| O102 | H105 | 0.967542 |
| O102 | H107 | 0.962186 |
| C103 | H104 | 1.096269 |
| C103 | H106 | 1.093180 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16364.39657600 | Eh |
| Nuclear Repulsion | 45837.90641344 | Eh |
| Electronic Energy | -62202.30298944 | Eh |
| One Electron Energy | -113933.69312009 | Eh |
| Two Electron Energy | 51731.39013065 | Eh |
| Potential Energy | -32660.60094341 | Eh |
| Kinetic Energy | 16296.20436740 | Eh |
| Virial Ratio | 2.00418455 | |
| Dispersion correction | -0.271420384 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.28898 | -5.37680 | -2.08782 |
| y | -5.14074 | 3.70942 | -1.43132 |
| z | 8.84425 | -7.66795 | 1.17629 |
| μ [Debye] | 7.09491 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16364.396576 | Eh |
| Nuclear Repulsion | 45837.90641344 | Eh |
| <S^2> | 1.162 | (expected value: 0.75) |
| Dispersion correction | -0.271420384 | Eh |
Report data
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