GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS coni_ma2_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303725 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | CH32Al2CoNiO71Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.640632 |
| Si1 | O46 | 1.634833 |
| Si1 | O40 | 1.608924 |
| Si1 | O73 | 1.597291 |
| Si2 | O42 | 1.636849 |
| Si2 | O39 | 1.624412 |
| Si2 | O58 | 1.619779 |
| Si2 | O49 | 1.610853 |
| Si3 | O35 | 1.622851 |
| Si3 | O36 | 1.622370 |
| Si3 | O54 | 1.613148 |
| Si3 | O37 | 1.612623 |
| Si4 | O31 | 1.640484 |
| Si4 | O43 | 1.628631 |
| Si4 | O75 | 1.623273 |
| Si4 | O41 | 1.590277 |
| Si5 | O72 | 1.629103 |
| Si5 | O51 | 1.618284 |
| Si5 | O45 | 1.616060 |
| Si5 | O29 | 1.615587 |
| Si6 | O34 | 1.627130 |
| Si6 | O71 | 1.626699 |
| Si6 | O35 | 1.621210 |
| Si6 | O95 | 1.617084 |
| Si7 | O64 | 1.633839 |
| Si7 | O32 | 1.632419 |
| Si7 | O96 | 1.613955 |
| Si7 | O44 | 1.606200 |
| Si8 | O41 | 1.642855 |
| Si8 | O33 | 1.631940 |
| Si8 | O39 | 1.626275 |
| Si8 | O67 | 1.590644 |
| Si9 | O69 | 1.631814 |
| Si9 | O44 | 1.628883 |
| Si9 | O53 | 1.623098 |
| Si9 | O48 | 1.602603 |
| Si10 | O47 | 1.653862 |
| Si10 | O43 | 1.619417 |
| Si10 | O34 | 1.614447 |
| Si10 | O50 | 1.607768 |
| Si11 | O68 | 1.626851 |
| Si11 | O51 | 1.621570 |
| Si11 | O38 | 1.616030 |
| Si11 | O28 | 1.614798 |
| Si12 | O52 | 1.638263 |
| Si12 | O96 | 1.631101 |
| Si12 | O29 | 1.623954 |
| Si12 | O27 | 1.600712 |
| Si13 | O63 | 1.643846 |
| Si13 | O55 | 1.616713 |
| Si13 | O68 | 1.604956 |
| Si13 | O57 | 1.603110 |
| Si14 | O61 | 1.644055 |
| Si14 | O66 | 1.615028 |
| Si14 | O54 | 1.609479 |
| Si14 | O74 | 1.588901 |
| Si15 | O57 | 1.638647 |
| Si15 | O59 | 1.624407 |
| Si15 | O60 | 1.614938 |
| Si15 | O30 | 1.609491 |
| Si16 | O63 | 1.636837 |
| Si16 | O64 | 1.617032 |
| Si16 | O70 | 1.610500 |
| Si16 | O72 | 1.602572 |
| Si17 | O61 | 1.626787 |
| Si17 | O75 | 1.617797 |
| Si17 | O71 | 1.616469 |
| Si17 | O94 | 1.612521 |
| Si18 | O70 | 1.628823 |
| Si18 | O62 | 1.620140 |
| Si18 | O58 | 1.618904 |
| Si18 | O69 | 1.610469 |
| Si19 | O55 | 1.634866 |
| Si19 | O78 | 1.634339 |
| Si19 | O89 | 1.615645 |
| Si19 | O92 | 1.603196 |
| Si20 | O83 | 1.638762 |
| Si20 | O76 | 1.625965 |
| Si20 | O59 | 1.616265 |
| Si20 | O81 | 1.613026 |
| Si21 | O85 | 1.643013 |
| Si21 | O86 | 1.636829 |
| Si21 | O84 | 1.610622 |
| Si21 | O65 | 1.591893 |
| Si22 | O80 | 1.652860 |
| Si22 | O88 | 1.616692 |
| Si22 | O36 | 1.613634 |
| Si22 | O87 | 1.606448 |
| Si23 | O82 | 1.639511 |
| Si23 | O89 | 1.628752 |
| Si23 | O28 | 1.624788 |
| Si23 | O77 | 1.600842 |
| Si24 | O92 | 1.634335 |
| Si24 | O60 | 1.626086 |
| Si24 | O90 | 1.625771 |
| Si24 | O85 | 1.602894 |
| Si25 | O93 | 1.648416 |
| Si25 | O79 | 1.633386 |
| Si25 | O76 | 1.627623 |
| Si25 | O56 | 1.584999 |
| Si26 | O91 | 1.642258 |
| Si26 | O88 | 1.631080 |
| Si26 | O66 | 1.619290 |
| Si26 | O93 | 1.586600 |
| O27 | H107 | 0.979232 |
| O30 | Al97 | 1.765673 |
| O31 | H108 | 0.962802 |
| O32 | H109 | 0.971887 |
| O33 | H110 | 0.972918 |
| O37 | H111 | 0.978348 |
| O38 | H112 | 0.975277 |
| O40 | H113 | 0.964042 |
| O42 | H114 | 0.965445 |
| O45 | H115 | 0.975358 |
| O46 | H116 | 0.960628 |
| O47 | H117 | 0.959077 |
| O49 | H118 | 0.971899 |
| O50 | H119 | 0.975215 |
| O52 | H120 | 0.959461 |
| O53 | H121 | 0.976918 |
| O56 | Al97 | 1.719168 |
| O62 | Co99 | 2.046626 |
| O62 | Al98 | 1.768764 |
| O65 | Al97 | 1.691523 |
| O67 | Al98 | 1.706850 |
| O73 | Al98 | 1.687508 |
| O74 | Al97 | 1.738709 |
| O77 | H122 | 0.979415 |
| O78 | H123 | 0.973672 |
| O79 | H124 | 0.971437 |
| O80 | H125 | 0.955309 |
| O81 | H126 | 0.971565 |
| O82 | H127 | 0.959667 |
| O83 | H128 | 0.966655 |
| O84 | H129 | 0.964590 |
| O86 | H130 | 0.960875 |
| O87 | H131 | 0.969914 |
| O90 | H132 | 0.979533 |
| O91 | H133 | 0.963678 |
| O94 | Co99 | 2.053624 |
| O94 | Al98 | 1.762982 |
| O95 | H134 | 0.986812 |
| Al98 | Co99 | 2.628007 |
| Co99 | Ni100 | 2.153585 |
| Co99 | O101 | 1.948180 |
| O101 | C102 | 1.447451 |
| O101 | H104 | 0.993953 |
| C102 | H103 | 1.092143 |
| C102 | H105 | 1.092088 |
| C102 | H106 | 1.087152 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -16289.29293129 | Eh |
| Nuclear Repulsion | 44991.24129981 | Eh |
| Electronic Energy | -61280.53423109 | Eh |
| One Electron Energy | -112141.38161429 | Eh |
| Two Electron Energy | 50860.84738320 | Eh |
| Potential Energy | -32510.66114661 | Eh |
| Kinetic Energy | 16221.36821532 | Eh |
| Virial Ratio | 2.00418736 | |
| Dispersion correction | -0.269737389 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.07820 | 1.33083 | -3.74737 |
| y | -7.12268 | 5.72249 | -1.40020 |
| z | 12.10388 | -9.22294 | 2.88094 |
| μ [Debye] | 12.53061 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -16289.29293129 | Eh |
| Nuclear Repulsion | 44991.24129981 | Eh |
| <S^2> | 3.812 | (expected value: 3.75) |
| Dispersion correction | -0.269737389 | Eh |
Report data
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