Metal-organic Systems
An example for sampling conformers of metal-organic systems.
Sampling of conformations for metal-organic systems
In CREST’s original publication two examples for sampling of metal-organic systems were provided: trans-Cu(II)(L-valine)2 and [Pt(COMe)2(2-py)3COH].
Calculation of trans-Cu(II)(L-valine)2 conformers in the gas phase
crest coord --nci
$coord
-0.002022192318 -0.000684522852 1.349121896005 CU
2.028671941135 2.818125977315 1.174767316951 O
4.406562542342 2.529552834523 0.838287117696 C
5.900488893190 4.242544277537 0.591753944418 O
5.382406579092 -0.254197829091 0.699650595616 C
3.456927714843 -1.958681435237 1.737975874213 N
3.442953703137 -3.661542617496 0.846227450863 H
3.710547158869 -2.249430796311 3.618554595139 H
7.133224715719 -0.349791899055 1.804782999185 H
6.007018333138 -0.877714812490 -2.069473442827 C
7.266213509953 -3.466799912264 -2.312238367182 C
8.881995597301 -3.618089140164 -1.050454618739 H
7.930334466002 -3.738254167109 -4.236839656939 H
5.952357752542 -4.994107920656 -1.890594175637 H
3.663534173447 -0.712885768717 -3.746419767180 C
4.156219468360 -1.164942859389 -5.689573088070 H
2.890265219159 1.189883399588 -3.704912704715 H
2.203522204085 -2.025873622846 -3.126878925482 H
7.355957431563 0.567207315613 -2.680683804317 H
-2.033163868813 -2.819780021566 1.179505209377 O
-4.409877555278 -2.530551975348 0.835068556898 C
-5.903043316660 -4.243023566156 0.580387940800 O
-5.384798675016 0.253509426488 0.697143335052 C
-3.461334991004 1.955672873602 1.742931448447 N
-3.448757571238 3.662158486139 0.858135081470 H
-3.716247763220 2.238184300034 3.624611253622 H
-7.138671974341 0.348502264395 1.797538738740 H
-6.001307995929 0.880859137312 -2.072901114603 C
-7.255902292489 3.472119634743 -2.316426880308 C
-7.917767124579 3.744910887179 -4.241612390481 H
-5.939710712311 4.997073845686 -1.893506102537 H
-8.872648523224 3.626011270865 -1.056195385178 H
-3.653380600330 0.714736239795 -3.743504646086 C
-2.884657484645 -1.189944325855 -3.704494974332 H
-2.192229886598 2.022965931298 -3.116395721134 H
-4.139423979729 1.172691111744 -5.686934420106 H
-7.350580840264 -0.561585906341 -2.689213500551 H
$end
==============================================
| |
| C R E S T |
| |
| Conformer-Rotamer Ensemble Sampling Tool |
| based on the GFN methods |
| P.Pracht, S.Grimme |
| Universitaet Bonn, MCTC |
==============================================
Version 2.11, Tue 13. Jul 16:11:14 CEST 2021
Using the xTB program. Compatible with xTB version 6.4.0
<.......>
T /K : 298.15
E lowest : -57.69401
ensemble average energy (kcal) : 0.430
ensemble entropy (J/mol K, cal/mol K) : 45.253 10.816
ensemble free energy (kcal/mol) : -3.225
population of lowest in % : 7.134
number of unique conformers for further calc 52
list of relative energies saved as "crest.energies"
-----------------
Wall Time Summary
-----------------
test MD wall time : 0h : 0m : 5s
MTD wall time : 0h :15m :51s
multilevel OPT wall time : 0h :49m :17s
--------------------
Overall wall time : 1h : 6m :47s
CREST terminated normally.
Results in 52 conformers within an energy window of 6 kcal/mol.
[Pt(COMe)2(2-py)3COH] conformers in methanol
![[Pt(COMe)<sub>2</sub>(2-py)<sub>3</sub>COH]](/crest-docs/assets/images/pub-example-2-2.png)
crest coord --gbsa methanol --ewin 10
$coord
1.48235976014562 0.32575477023909 0.83983586742930 pt
4.37233116325056 -2.04701937728251 0.66066526359202 c
5.11582123352082 -2.89977152283009 -1.35531347223172 o
5.60331010456907 -2.97886601012202 3.10440618630801 c
5.11582123352082 -1.79782119213888 4.71363082065877 h
4.96457322302306 -4.90914755554552 3.43123243126445 h
7.64542186308448 -3.03767428737742 2.85382472163511 h
3.90413261656682 3.15849014823120 0.32067896584616 c
3.77547628198769 4.50973504009881 -1.55263489557537 o
5.78086877201500 3.82467530185737 2.40255812110202 c
6.44902868945004 5.75938447561023 2.16769917785472 h
4.93481948506077 3.56859662386391 4.26032709535443 h
7.38167845589603 2.54234683232997 2.24297074917982 h
-1.45880054444693 -2.37015120764916 1.99982157738756 n
-1.37380633216814 -3.71993156176379 4.12084829921227 c
-3.47313332880892 -4.91477704969539 5.12088380983082 c
-5.76730431783315 -4.67836853101913 3.87619679514437 c
-5.86160354159028 -3.26072055256804 1.67926544374004 c
-3.65812239940936 -2.14869231241016 0.79621720883004 c
-3.66283159693252 -0.54983471562441 -1.60480456492594 c
-1.36490194262998 -1.28858913220566 -3.20027766220770 c
-1.32606807059918 -3.74293708770554 -3.74494019740640 n
0.45445456851927 -4.60152659727760 -5.28248940926294 c
2.25936790283487 -3.06404352583571 -6.38168829870466 c
2.17878809080250 -0.49502320914006 -5.86813254537940 c
0.32467195716495 0.43733364975533 -4.26146660021256 c
0.14833216307473 2.45190076015779 -3.96574713712955 h
3.52744783732032 0.78490530819858 -6.70693851206628 h
3.68438581320421 -3.84772429150018 -7.60737222739882 h
0.39857914622211 -6.61487483432435 -5.63264243360372 h
-5.86517134452916 -0.98949461824931 -3.04219073283502 o
-5.69660399402350 -2.62769064394335 -3.83817172589844 h
-3.63492223167593 2.20020246734036 -0.78356738209650 c
-1.79344269668899 2.91320936536104 0.78584828153889 n
-1.75920841806563 5.28509912105245 1.61658700736449 c
-3.54797404257573 7.05739011313605 0.91252418313075 c
-5.45207721188036 6.32967358689699 -0.73330822586627 c
-5.50553000527517 3.85501674464698 -1.58299523562631 c
-6.94955289136293 3.18275045232518 -2.84989409127871 h
-6.87435123990475 7.65734792470912 -1.34159783995923 h
-3.43966438926938 8.95769115346132 1.63587922145511 h
-0.24274666012596 5.76489302728759 2.90140613593504 h
-7.59878342212486 -2.99720202278941 0.64743151148342 h
-7.44966324325272 -5.57429713925087 4.59918333687282 h
-3.30863455866736 -5.99888080678762 6.83682316863177 h
0.45096235462570 -3.84321729467325 5.03295296314152 h
$end
==============================================
| |
| C R E S T |
| |
| Conformer-Rotamer Ensemble Sampling Tool |
| based on the GFN methods |
| P.Pracht, S.Grimme |
| Universitaet Bonn, MCTC |
==============================================
Version 2.11, Tue 13. Jul 16:11:14 CEST 2021
Using the xTB program. Compatible with xTB version 6.4.0
<.......>
T /K : 298.15
E lowest : -78.08070
ensemble average energy (kcal) : 0.551
ensemble entropy (J/mol K, cal/mol K) : 37.238 8.900
ensemble free energy (kcal/mol) : -2.654
population of lowest in % : 43.032
number of unique conformers for further calc 43
list of relative energies saved as "crest.energies"
-----------------
Wall Time Summary
-----------------
test MD wall time : 0h : 0m :11s
MTD wall time : 0h :24m : 9s
multilevel OPT wall time : 0h :55m : 9s
MD wall time : 0h :13m :46s
GC wall time : 0h : 0m :14s
--------------------
Overall wall time : 1h :36m :42s
CREST terminated normally.
The search for the Pt-complex conformers results in 43 conformers within an energy window of 10 kcal/mol.