GENERAL INFO

Title: /SiMoW Si01Mo01W04O19-0H-iso-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114695
Program: ADF 2019
Author: Buils, Jordi
Formula: MoO19SiW4
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -4
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.56
System 0.02
Elapsed 0.61

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.68
System 0.02
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.18
System 0.04
Elapsed 1.27

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -171.4503 eV
Kinetic Energy 200.3172 eV
Coulomb (Steric+OrbInt) Energy -34.4377 eV
XC Energy -195.1167 eV
Solvation -22.9106 eV
Total Bonding Energy -223.5981 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000040574
Orthogonalized Fragments: 0.00025639670345
SCF: 0.00018389822393

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-2.27093823 2.60270630 -2.39951129 4.20581680

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.37697397 26.64450646 1.30014794 -18.96151179 1.85503939 44.33848576

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.730182 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.038 38.067 98.752 183.857
Internal Energy (kcal.mol-1): 0.889 0.889 55.236 57.013
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 90.059 96.021
G (kJ.mol-1 // kcal.mol-1) -21562.3 // -5153.5

QTAIM

Geometry in the CP search

Atom x y z
O -2.814752 2.543928 1.855987
O 2.407073 1.312339 -0.384611
O 1.162833 -3.927261 1.260547
O -1.474682 -0.431460 1.215387
O 1.479079 3.968265 -0.561571
O -4.051902 3.455748 -0.504603
O 4.091304 -0.572367 1.002395
O -1.033221 -2.641356 -0.098850
O 0.753372 -4.195834 -1.494044
O -1.174367 3.015967 -0.587853
O -3.182919 0.676968 -0.438456
O 0.984669 -0.885135 0.286831
O -3.798018 -2.066882 -0.134306
O -1.945322 -1.043599 -2.097869
O 2.585464 -2.355824 -0.748597
O 0.553614 1.854597 -2.300742
O 0.601203 -0.342783 2.998406
O 4.077108 -0.358617 -1.788508
O 0.246934 1.559499 1.062853
W 0.837714 -3.015249 -0.193000
W 0.771672 2.364870 -0.632045
W -2.307418 -1.177094 -0.381814
W 3.029649 -0.494044 -0.382237
Mo -2.790561 2.412187 0.113571
Si 0.126671 -0.047062 1.528130

Total CPs

Type CP Number
3,-3 25
3,+1 4
3,-1 28

CP type: (3,-3) Atom

CP # x y z rho
1 -2.814752 2.543928 1.855987 0.3193800E+03
2 2.407073 1.312339 -0.384611 0.3188283E+03
3 1.162833 -3.927261 1.260547 0.3192877E+03
4 -1.474682 -0.431460 1.215387 0.3187308E+03
5 1.479079 3.968265 -0.561571 0.3192775E+03
6 -4.051902 3.455748 -0.504603 0.3193634E+03
7 4.091304 -0.572367 1.002395 0.3192880E+03
8 -1.033221 -2.641356 -0.098850 0.3188292E+03
9 0.753372 -4.195834 -1.494044 0.3192549E+03
10 -1.174367 3.015967 -0.587853 0.3189513E+03
11 -3.182919 0.676968 -0.438456 0.3189471E+03
12 0.984669 -0.885135 0.286831 0.3186854E+03
13 -3.798018 -2.066882 -0.134306 0.3192787E+03
14 -1.945322 -1.043599 -2.097869 0.3192721E+03
15 2.585464 -2.355824 -0.748597 0.3189280E+03
16 0.553614 1.854597 -2.300742 0.3192734E+03
17 0.601203 -0.342783 2.998406 0.3188292E+03
18 4.077108 -0.358617 -1.788508 0.3192554E+03
19 0.246934 1.559499 1.062853 0.3187278E+03
20 0.837714 -3.015249 -0.193000 0.4361416E+07
21 0.771672 2.364870 -0.632045 0.4361415E+07
22 -2.307418 -1.177094 -0.381814 0.4361415E+07
23 3.029649 -0.494044 -0.382237 0.4361416E+07
24 -2.790561 2.412187 0.113571 0.1240652E+06
25 0.126671 -0.047062 1.528130 0.1943406E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
26 -1.473941 1.272320 0.659655 0.5427495E-02 0.1969102E-01 0.2416946E-03 0.5866025E+00 -0.1166901E+01 0.3763121E-02 -0.2603485E-02 0.1159635E-02
27 -0.451490 -1.325359 0.383688 0.1358129E-01 0.5999566E-01 0.2399866E-02 0.8879637E+00 -0.1267952E+01 0.1221903E-01 -0.9439136E-02 0.2779890E-02
29 1.224080 0.602237 0.246343 0.1351570E-01 0.5980360E-01 0.2388743E-02 0.8836562E+00 -0.1269634E+01 0.1216918E-01 -0.9387451E-02 0.2781724E-02
38 1.775945 -1.615400 -0.207482 0.3989472E-01 0.1739728E+00 0.4274067E-01 0.1844977E+01 -0.6393615E+01 0.4236945E-01 -0.4124571E-01 0.1123744E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 -0.531148 -0.210769 1.385916 0.1281961E+00 0.6617573E+00 0.1338331E+01 0.3393953E+01 0.1924639E-01 0.2038751E+00 -0.2423108E+00 -0.3843576E-01
30 0.181155 0.612482 1.322829 0.1278959E+00 0.6599374E+00 0.1330966E+01 0.3390039E+01 0.1881597E-01 0.2032068E+00 -0.2414293E+00 -0.3822245E-01
31 1.154060 3.232859 -0.594438 0.2341125E+00 0.8440879E+00 0.2900000E+01 0.7259942E+01 0.2944546E-01 0.3960158E+00 -0.5810097E+00 -0.1849939E+00
32 -2.984469 1.487762 -0.169635 0.1610394E+00 0.6434573E+00 0.1397230E+01 0.5104819E+01 0.3695931E-01 0.2441068E+00 -0.3273492E+00 -0.8324245E-01
33 -2.804135 2.483228 1.045920 0.2220358E+00 0.7937009E+00 0.2578512E+01 0.7068510E+01 0.5531115E-03 0.3660453E+00 -0.5336653E+00 -0.1676200E+00
34 -0.257172 2.693759 -0.593085 0.1055866E+00 0.4302206E+00 0.5765726E+00 0.3778070E+01 0.2360324E-01 0.1394286E+00 -0.1713020E+00 -0.3187343E-01
35 0.477191 -0.389616 1.017306 0.1146509E+00 0.5387571E+00 0.9265658E+00 0.3460847E+01 0.3366212E-01 0.1674827E+00 -0.2002761E+00 -0.3279340E-01
36 1.964469 -0.683724 -0.021955 0.7951318E-01 0.3061815E+00 0.2794638E+00 0.3309021E+01 0.5543252E-01 0.9324528E-01 -0.1099452E+00 -0.1669991E-01
37 2.773682 -1.478296 -0.567955 0.1422396E+00 0.5354953E+00 0.1037877E+01 0.4987603E+01 0.6959931E-01 0.2005341E+00 -0.2671945E+00 -0.6666031E-01
39 2.677250 0.461287 -0.386865 0.1510503E+00 0.6196244E+00 0.1268071E+01 0.4764534E+01 0.3512507E-01 0.2262800E+00 -0.2976539E+00 -0.7137387E-01
40 3.593395 -0.422443 -1.144471 0.2307831E+00 0.8604944E+00 0.2896664E+01 0.6953526E+01 0.2475291E-01 0.3927270E+00 -0.5703304E+00 -0.1776034E+00
41 -1.926647 2.719238 -0.248988 0.1614085E+00 0.6422241E+00 0.1399332E+01 0.5134175E+01 0.3833230E-01 0.2444245E+00 -0.3282929E+00 -0.8386846E-01
42 0.492690 1.917044 0.259207 0.1397301E+00 0.5601855E+00 0.1034592E+01 0.4628402E+01 0.4753754E-01 0.2013961E+00 -0.2627458E+00 -0.6134969E-01
43 0.652194 2.086837 -1.533617 0.2316821E+00 0.8500739E+00 0.2884704E+01 0.7084525E+01 0.3033447E-01 0.3926110E+00 -0.5727036E+00 -0.1800926E+00
44 -1.618621 -1.940861 -0.230540 0.1330181E+00 0.5428533E+00 0.9649335E+00 0.4399958E+01 0.6119945E-02 0.1899977E+00 -0.2442821E+00 -0.5428438E-01
45 0.901314 -1.906664 0.069781 0.7922232E-01 0.3052356E+00 0.2773326E+00 0.3299062E+01 0.5473836E-01 0.9283058E-01 -0.1093523E+00 -0.1652167E-01
46 3.606336 -0.536551 0.366991 0.2383936E+00 0.8447740E+00 0.2985826E+01 0.7476474E+01 0.8786813E-02 0.4039594E+00 -0.5967254E+00 -0.1927660E+00
47 -3.114452 -1.658355 -0.248525 0.2343400E+00 0.8439200E+00 0.2903084E+01 0.7273149E+01 0.2886354E-01 0.3964015E+00 -0.5818230E+00 -0.1854215E+00
48 -1.845812 -0.778202 0.455742 0.1394964E+00 0.5587131E+00 0.1029577E+01 0.4627675E+01 0.4500954E-01 0.2008498E+00 -0.2620213E+00 -0.6117152E-01
49 -2.754509 -0.193837 -0.397235 0.1058453E+00 0.4318926E+00 0.5806488E+00 0.3778825E+01 0.2301195E-01 0.1399840E+00 -0.1719949E+00 -0.3201089E-01
50 1.628309 1.792325 -0.497687 0.1332933E+00 0.5451137E+00 0.9712193E+00 0.4396834E+01 0.6377838E-02 0.1907179E+00 -0.2451573E+00 -0.5443945E-01
51 -0.155247 -2.794960 -0.148320 0.1512503E+00 0.6198888E+00 0.1270288E+01 0.4773018E+01 0.3637538E-01 0.2265956E+00 -0.2982191E+00 -0.7162344E-01
52 0.325707 -0.171209 2.143287 0.1686810E+00 0.1045871E+01 0.2813200E+01 0.3392961E+01 0.7962327E-02 0.3221701E+00 -0.3828725E+00 -0.6070238E-01
53 -2.109482 -1.102935 -1.309165 0.2314596E+00 0.8501294E+00 0.2880927E+01 0.7072724E+01 0.3071209E-01 0.3922187E+00 -0.5719050E+00 -0.1796863E+00
54 1.014079 -3.510936 0.593672 0.2384182E+00 0.8449228E+00 0.2986700E+01 0.7476445E+01 0.8567750E-02 0.4040296E+00 -0.5968285E+00 -0.1927989E+00
55 1.759294 -2.645200 -0.480440 0.1422055E+00 0.5351696E+00 0.1036835E+01 0.4988641E+01 0.6971483E-01 0.2004353E+00 -0.2670782E+00 -0.6664290E-01
56 -3.465404 2.970666 -0.215010 0.2206023E+00 0.7737058E+00 0.2488798E+01 0.7173327E+01 0.8711009E-02 0.3602028E+00 -0.5269792E+00 -0.1667764E+00
57 0.793228 -3.650948 -0.898636 0.2306821E+00 0.8607436E+00 0.2895317E+01 0.6946443E+01 0.2469981E-01 0.3925867E+00 -0.5699875E+00 -0.1774008E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 33 1 10 1.747557 1.747591 21
2 54 2 5 1.746502 1.746565 21
3 51 2 13 1.910250 1.910883 23
4 57 2 14 1.758866 1.758892 21
5 45 2 18 2.188429 2.189057 25
6 55 2 21 1.948887 1.949555 23
7 50 3 4 1.960506 1.960949 23
8 39 3 12 1.910661 1.911292 23
9 31 4 7 1.753929 1.753950 21
10 34 4 16 2.052547 2.053120 25
11 43 4 22 1.758544 1.758563 21
12 42 4 25 1.948500 1.949174 23
13 48 6 8 1.949479 1.950173 23
14 28 6 15 1.676276 1.676635 23
15 44 8 13 1.961558 1.962012 23
16 49 8 17 2.051159 2.051719 24
17 47 8 19 1.753531 1.753554 21
18 53 8 20 1.758914 1.758932 21
19 56 9 10 1.749898 1.749951 21
20 41 10 16 1.862425 1.862877 23
21 32 10 17 1.862703 1.863159 23
22 46 11 12 1.746554 1.746615 21
23 36 12 18 2.186904 2.187531 25
24 37 12 21 1.948781 1.949454 23
25 40 12 24 1.758724 1.758751 21
26 35 15 18 1.726079 1.726135 22
27 52 15 23 1.573004 1.573005 21
28 30 15 25 1.676897 1.677263 21

Timing

Factor
Cpu 5260.89
System 593.11
Elapsed 6083.00


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