GENERAL INFO
| Title: | /DEF2SVP_SINGLEPOINT_DATA_AND_FFS crco_ba_ms3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303640 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Mounssef Júnior, Bassim |
| Formula: | H28Al2CrCoO70Si26 |
| Calculation type: | Single point |
| Method: | DFT ( pbe ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | O48 | 1.643011 |
| Si1 | O46 | 1.637550 |
| Si1 | O40 | 1.604799 |
| Si1 | O73 | 1.597523 |
| Si2 | O42 | 1.636251 |
| Si2 | O39 | 1.626441 |
| Si2 | O58 | 1.623693 |
| Si2 | O49 | 1.609206 |
| Si3 | O35 | 1.629314 |
| Si3 | O36 | 1.625494 |
| Si3 | O37 | 1.617491 |
| Si3 | O54 | 1.617383 |
| Si4 | O31 | 1.640954 |
| Si4 | O43 | 1.625432 |
| Si4 | O75 | 1.618992 |
| Si4 | O41 | 1.592245 |
| Si5 | O72 | 1.633012 |
| Si5 | O45 | 1.620107 |
| Si5 | O51 | 1.619886 |
| Si5 | O29 | 1.616349 |
| Si6 | O34 | 1.623761 |
| Si6 | O71 | 1.616953 |
| Si6 | O35 | 1.615970 |
| Si6 | O95 | 1.613858 |
| Si7 | O64 | 1.634521 |
| Si7 | O32 | 1.631519 |
| Si7 | O96 | 1.615990 |
| Si7 | O44 | 1.611270 |
| Si8 | O41 | 1.643440 |
| Si8 | O33 | 1.629999 |
| Si8 | O39 | 1.629632 |
| Si8 | O67 | 1.588673 |
| Si9 | O69 | 1.640604 |
| Si9 | O53 | 1.625641 |
| Si9 | O44 | 1.624869 |
| Si9 | O48 | 1.602629 |
| Si10 | O47 | 1.650656 |
| Si10 | O43 | 1.619695 |
| Si10 | O34 | 1.611326 |
| Si10 | O50 | 1.607086 |
| Si11 | O68 | 1.627690 |
| Si11 | O51 | 1.621702 |
| Si11 | O38 | 1.618151 |
| Si11 | O28 | 1.613722 |
| Si12 | O52 | 1.639207 |
| Si12 | O96 | 1.631175 |
| Si12 | O29 | 1.626379 |
| Si12 | O27 | 1.602192 |
| Si13 | O63 | 1.651087 |
| Si13 | O55 | 1.611451 |
| Si13 | O57 | 1.608677 |
| Si13 | O68 | 1.606428 |
| Si14 | O61 | 1.666632 |
| Si14 | O66 | 1.627746 |
| Si14 | O54 | 1.622379 |
| Si14 | O74 | 1.573253 |
| Si15 | O57 | 1.635252 |
| Si15 | O30 | 1.625264 |
| Si15 | O59 | 1.620306 |
| Si15 | O60 | 1.608105 |
| Si16 | O63 | 1.639100 |
| Si16 | O70 | 1.619275 |
| Si16 | O64 | 1.613896 |
| Si16 | O72 | 1.608961 |
| Si17 | O61 | 1.656224 |
| Si17 | O75 | 1.623623 |
| Si17 | O71 | 1.603039 |
| Si17 | O94 | 1.587781 |
| Si18 | O62 | 1.649019 |
| Si18 | O58 | 1.622592 |
| Si18 | O70 | 1.620807 |
| Si18 | O69 | 1.604930 |
| Si19 | O55 | 1.634869 |
| Si19 | O78 | 1.630804 |
| Si19 | O89 | 1.616890 |
| Si19 | O92 | 1.603894 |
| Si20 | O83 | 1.637660 |
| Si20 | O76 | 1.623433 |
| Si20 | O59 | 1.619391 |
| Si20 | O81 | 1.611964 |
| Si21 | O85 | 1.647626 |
| Si21 | O86 | 1.639208 |
| Si21 | O84 | 1.608523 |
| Si21 | O65 | 1.593346 |
| Si22 | O80 | 1.656313 |
| Si22 | O88 | 1.617209 |
| Si22 | O36 | 1.615012 |
| Si22 | O87 | 1.609510 |
| Si23 | O82 | 1.639675 |
| Si23 | O89 | 1.627655 |
| Si23 | O28 | 1.626223 |
| Si23 | O77 | 1.601003 |
| Si24 | O60 | 1.633806 |
| Si24 | O92 | 1.629855 |
| Si24 | O90 | 1.625495 |
| Si24 | O85 | 1.600206 |
| Si25 | O93 | 1.649655 |
| Si25 | O79 | 1.636052 |
| Si25 | O76 | 1.632291 |
| Si25 | O56 | 1.585008 |
| Si26 | O91 | 1.646777 |
| Si26 | O88 | 1.633100 |
| Si26 | O66 | 1.622992 |
| Si26 | O93 | 1.591070 |
| O27 | H101 | 0.983805 |
| O30 | Al97 | 1.780088 |
| O31 | H102 | 0.964004 |
| O32 | H103 | 0.976823 |
| O33 | H104 | 0.974901 |
| O37 | H105 | 0.986974 |
| O38 | H106 | 0.978522 |
| O40 | H107 | 0.964103 |
| O42 | H108 | 0.969721 |
| O45 | H109 | 0.981439 |
| O46 | H110 | 0.963981 |
| O47 | H111 | 0.956160 |
| O49 | H112 | 0.971382 |
| O50 | H113 | 0.972154 |
| O52 | H114 | 0.961858 |
| O53 | H115 | 0.985023 |
| O56 | Al97 | 1.726635 |
| O62 | Cr99 | 2.014406 |
| O62 | Al98 | 1.815290 |
| O65 | Al97 | 1.697291 |
| O67 | Al98 | 1.714822 |
| O73 | Al98 | 1.683754 |
| O74 | Al97 | 1.733728 |
| O77 | H116 | 0.980299 |
| O78 | H117 | 0.973429 |
| O79 | H118 | 0.980165 |
| O80 | H119 | 0.958447 |
| O81 | H120 | 0.971238 |
| O82 | H121 | 0.960646 |
| O83 | H122 | 0.966947 |
| O84 | H123 | 0.965445 |
| O86 | H124 | 0.963813 |
| O87 | H125 | 0.978549 |
| O90 | H126 | 0.979661 |
| O91 | H127 | 0.965998 |
| O94 | Al98 | 1.734834 |
| O95 | H128 | 0.979673 |
| Cr99 | Co100 | 2.112517 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -15709.94658881 | Eh |
| Nuclear Repulsion | 42953.92446390 | Eh |
| Electronic Energy | -58663.87105271 | Eh |
| One Electron Energy | -107255.99092533 | Eh |
| Two Electron Energy | 48592.11987262 | Eh |
| Potential Energy | -31352.67955817 | Eh |
| Kinetic Energy | 15642.73296936 | Eh |
| Virial Ratio | 2.00429680 | |
| Dispersion correction | -0.259427281 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.26577 | -3.06171 | -3.32748 |
| y | -1.63622 | 1.05333 | -0.58289 |
| z | 3.97021 | -1.05783 | 2.91238 |
| μ [Debye] | 11.33705 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -15709.94658881 | Eh |
| Nuclear Repulsion | 42953.9244639 | Eh |
| <S^2> | 5.184 | (expected value: 3.75) |
| Dispersion correction | -0.259427281 | Eh |
Report data
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