GENERAL INFO

Title: /PMoW P01Mo02W03O19-2H-iso-13
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115161
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo2O19PW3
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: -1
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 0.35
System 0.02
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.03
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -180.4453 eV
Kinetic Energy 191.2336 eV
Coulomb (Steric+OrbInt) Energy -47.1215 eV
XC Energy -176.2415 eV
Solvation -2.9872 eV
Total Bonding Energy -215.5618 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000034870
Orthogonalized Fragments: 0.00029560108691
SCF: 0.00018560756537

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
13.75979735 1.29169028 1.50812485 13.90233532

Quadrupole moment

XX YY ZZ XY XZ YZ
14.33179886 -3.24346943 -4.56879769 -45.38030785 -1.82774651 31.04850899

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.314468 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.824 38.006 121.381 206.211
Internal Energy (kcal.mol-1): 0.889 0.889 71.833 73.610
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 100.586 106.548
G (kJ.mol-1 // kcal.mol-1) -20745.3 // -4958.3

QTAIM

Geometry in the CP search

Atom x y z
O -2.964435 2.221085 1.670475
O 2.403651 1.212727 -0.699665
O 1.228763 -3.879491 1.153219
O -1.234560 0.076101 0.639020
O 1.656696 4.069253 0.066002
O -3.749161 3.243809 -0.759254
O 3.944298 -0.514628 1.078462
O -0.959813 -2.455607 -0.089711
O 0.707803 -4.199134 -1.529407
O -0.944210 2.786572 -0.481592
O -3.264755 0.439518 -0.740928
O 1.166389 -0.856596 0.597172
O -3.656454 -2.009240 0.729762
O -2.959816 -1.993085 -1.952789
O 2.512330 -2.181912 -0.921176
O 1.087456 2.874255 -2.332490
O -0.078736 -0.371666 2.804449
O 4.502112 -0.365741 -1.676100
O 0.724891 1.557816 1.281434
W 0.841384 -2.994138 -0.284782
W -2.520789 -1.348148 -0.398179
W 3.111578 -0.455213 -0.418940
Mo 0.965962 2.652206 -0.618810
Mo -2.674253 2.102308 -0.030376
P 0.161449 0.133895 1.310154
H 5.410682 -0.643240 -1.433727
H 0.741738 -0.375605 3.343278

Total CPs

Type CP Number
3,-3 27
3,-1 31
3,+1 5

CP type: (3,-3) Atom

CP # x y z rho
1 -2.964435 2.221085 1.670475 0.3194789E+03
2 2.403651 1.212727 -0.699665 0.3189165E+03
3 1.228763 -3.879491 1.153219 0.3193677E+03
4 -1.234560 0.076101 0.639020 0.3187113E+03
5 1.656696 4.069253 0.066002 0.3195351E+03
6 -3.749161 3.243809 -0.759254 0.3194770E+03
7 3.944298 -0.514628 1.078462 0.3194657E+03
8 -0.959813 -2.455607 -0.089711 0.3187573E+03
9 0.707803 -4.199134 -1.529407 0.3193467E+03
10 -0.944210 2.786572 -0.481592 0.3189086E+03
11 -3.264755 0.439518 -0.740928 0.3189705E+03
12 1.166389 -0.856596 0.597172 0.3187209E+03
13 -3.656454 -2.009240 0.729762 0.3193722E+03
14 -2.959816 -1.993085 -1.952789 0.3193454E+03
15 2.512330 -2.181912 -0.921176 0.3189403E+03
16 1.087456 2.874255 -2.332490 0.3195016E+03
17 -0.078736 -0.371666 2.804449 0.3186689E+03
18 4.502112 -0.365741 -1.676100 0.3186945E+03
19 0.724891 1.557816 1.281434 0.3188961E+03
20 0.841384 -2.994138 -0.284782 0.4361416E+07
21 -2.520789 -1.348148 -0.398179 0.4361415E+07
22 3.111578 -0.455213 -0.418940 0.4361415E+07
23 0.965962 2.652206 -0.618810 0.1240645E+06
24 -2.674253 2.102308 -0.030376 0.1240649E+06
25 0.161449 0.133895 1.310154 0.2439541E+04
26 5.410682 -0.643240 -1.433727 0.4502968E+00
27 0.741738 -0.375605 3.343278 0.4506059E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 -1.827281 -0.621776 0.149441 0.7540839E-01 0.3217883E+00 0.2831579E+00 0.2882321E+01 0.5328917E-01 0.9227710E-01 -0.1041071E+00 -0.1183002E-01
29 -1.682119 -1.925402 -0.238563 0.1377253E+00 0.5906174E+00 0.1094219E+01 0.4285449E+01 0.1262445E-01 0.2038971E+00 -0.2601398E+00 -0.5624274E-01
31 -0.116501 -2.693419 -0.187081 0.1565531E+00 0.6626795E+00 0.1419201E+01 0.4728745E+01 0.1595706E-01 0.2410150E+00 -0.3163602E+00 -0.7534513E-01
32 0.984726 -1.880187 0.179935 0.5328930E-01 0.2170424E+00 0.1209998E+00 0.2395900E+01 0.4106839E-02 0.5784089E-01 -0.6142118E-01 -0.3580295E-02
33 -1.925260 1.057337 0.308452 0.2900771E-01 0.1203317E+00 0.2924940E-01 0.1568275E+01 0.2410605E+00 0.2791834E-01 -0.2575374E-01 0.2164594E-02
34 1.051521 -3.476487 0.494474 0.2475272E+00 0.8725792E+00 0.3225034E+01 0.7706309E+01 0.7794146E-02 0.4256117E+00 -0.6330786E+00 -0.2074669E+00
35 1.721630 -2.546059 -0.612374 0.1341778E+00 0.5269183E+00 0.9510663E+00 0.4599083E+01 0.4973318E-01 0.1887923E+00 -0.2458549E+00 -0.5706268E-01
37 1.708572 1.887387 -0.652769 0.1024069E+00 0.4256139E+00 0.5523876E+00 0.3629214E+01 0.3384463E-01 0.1352958E+00 -0.1641882E+00 -0.2889234E-01
39 -3.250091 2.713495 -0.418955 0.2323869E+00 0.8299394E+00 0.2834924E+01 0.7293226E+01 0.1458586E-01 0.3905289E+00 -0.5735729E+00 -0.1830440E+00
41 0.390950 0.712342 1.291548 0.2142758E+00 0.8433286E+00 0.2818348E+01 0.6269577E+01 0.2525633E-01 0.3608595E+00 -0.5108869E+00 -0.1500274E+00
42 0.088921 -0.068251 1.915988 0.1882269E+00 0.5430923E+00 0.1676553E+01 0.7844083E+01 0.8598621E-01 0.2680179E+00 -0.4002628E+00 -0.1322448E+00
43 0.567277 -0.265333 1.020784 0.1913472E+00 0.6233704E+00 0.1868477E+01 0.7023774E+01 0.5353671E-01 0.2863289E+00 -0.4168153E+00 -0.1304863E+00
44 -0.043100 2.707236 -0.536146 0.1373367E+00 0.5657421E+00 0.1031660E+01 0.4452860E+01 0.1048588E-01 0.1992558E+00 -0.2570760E+00 -0.5782026E-01
45 2.717946 0.436077 -0.560084 0.1823448E+00 0.7574114E+00 0.1909804E+01 0.5334623E+01 0.3822170E-01 0.2945896E+00 -0.3998263E+00 -0.1052367E+00
46 0.828814 2.050069 0.352459 0.7008659E-01 0.2859539E+00 0.2275487E+00 0.2871058E+01 0.9507234E-02 0.8186691E-01 -0.9224535E-01 -0.1037844E-01
48 5.208702 -0.582787 -1.484072 0.3299973E+00 -0.1797002E+01 0.6423817E+01 -0.6042942E+01 0.1780549E-02 0.1529655E+00 -0.7551815E+00 -0.6022160E+00
49 -2.973175 1.214792 -0.393194 0.1477918E+00 0.5704016E+00 0.1134818E+01 0.4990948E+01 0.4423161E-01 0.2136855E+00 -0.2847705E+00 -0.7108506E-01
50 1.031793 2.766317 -1.536128 0.2305792E+00 0.8562975E+00 0.2873222E+01 0.6977320E+01 0.3027626E-01 0.3916605E+00 -0.5692466E+00 -0.1775861E+00
51 1.336875 3.413337 -0.253122 0.2395031E+00 0.8209769E+00 0.2954393E+01 0.7752959E+01 0.3362973E-02 0.4020378E+00 -0.5988314E+00 -0.1967936E+00
52 -1.755536 2.452745 -0.262344 0.1379501E+00 0.5831035E+00 0.1057723E+01 0.4352489E+01 0.2344803E-01 0.2029319E+00 -0.2600879E+00 -0.5715602E-01
53 0.769871 -3.646297 -0.958925 0.2437678E+00 0.9019110E+00 0.3232377E+01 0.7267919E+01 0.2230255E-01 0.4234442E+00 -0.6214106E+00 -0.1979664E+00
54 2.092218 -0.635389 0.107291 0.6816131E-01 0.2785504E+00 0.2127223E+00 0.2813666E+01 0.1175702E-01 0.7908124E-01 -0.8852486E-01 -0.9443628E-02
55 -2.830601 2.166333 0.881251 0.2329250E+00 0.8174758E+00 0.2830407E+01 0.7433017E+01 0.1320233E-02 0.3894256E+00 -0.5744823E+00 -0.1850567E+00
56 3.870897 -0.421464 -1.067617 0.1681009E+00 0.6582357E+00 0.1557763E+01 0.5360210E+01 0.1255296E+00 0.2567177E+00 -0.3488764E+00 -0.9215876E-01
57 3.562890 -0.487565 0.395514 0.2596749E+00 0.9229238E+00 0.3628219E+01 0.7891580E+01 0.1804700E-01 0.4572926E+00 -0.6838542E+00 -0.2265616E+00
58 -2.896781 -0.390267 -0.564387 0.1334984E+00 0.5230273E+00 0.9363377E+00 0.4594258E+01 0.4241197E-01 0.1872930E+00 -0.2438291E+00 -0.5653615E-01
59 -2.757418 -1.695934 -1.241204 0.2428635E+00 0.8960977E+00 0.3207446E+01 0.7269898E+01 0.3032744E-01 0.4207888E+00 -0.6175531E+00 -0.1967643E+00
60 -3.138160 -1.707800 0.212500 0.2480281E+00 0.8752818E+00 0.3245080E+01 0.7708442E+01 0.1650140E-01 0.4270078E+00 -0.6351951E+00 -0.2081873E+00
61 -0.403463 0.097884 1.035861 0.2039481E+00 0.7477764E+00 0.2427319E+01 0.6511899E+01 0.1656777E-01 0.3275229E+00 -0.4681017E+00 -0.1405788E+00
62 2.773697 -1.373930 -0.673962 0.1618484E+00 0.6116804E+00 0.1374029E+01 0.5415051E+01 0.4835037E-01 0.2399584E+00 -0.3269967E+00 -0.8703832E-01
63 0.563771 -0.372987 3.219649 0.3303540E+00 -0.1798914E+01 0.6429530E+01 -0.6047401E+01 0.9090445E-02 0.1534624E+00 -0.7566534E+00 -0.6031909E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
30 -0.336454 -1.211452 0.400538 0.1267021E-01 0.5880716E-01 0.2748049E-02 0.8069058E+00 -0.1441503E+01 0.1177835E-01 -0.8854917E-02 0.2923437E-02
36 1.475017 0.629071 0.282530 0.1355577E-01 0.6365173E-01 0.2955542E-02 0.8343400E+00 -0.1349770E+01 0.1282142E-01 -0.9729910E-02 0.3091512E-02
38 1.617150 -1.707172 -0.133804 0.3433210E-01 0.1457590E+00 0.2655207E-01 0.1714530E+01 -0.2734849E+01 0.3470601E-01 -0.3297227E-01 0.1733745E-02
40 -2.162671 0.748725 0.088885 0.2616227E-01 0.1085491E+00 0.1315473E-01 0.1463679E+01 -0.2117501E+01 0.2471157E-01 -0.2228586E-01 0.2425716E-02
47 -0.621766 1.483552 0.298876 0.1045318E-01 0.4554461E-01 0.1598396E-02 0.7561192E+00 -0.1398986E+01 0.9025650E-02 -0.6665147E-02 0.2360503E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 55 1 10 1.729510 1.729573 23
2 34 2 5 1.732559 1.732650 21
3 31 2 13 1.890073 1.890381 23
4 53 2 14 1.737513 1.737524 21
5 32 2 18 2.335071 2.336276 28
6 35 2 21 1.963866 1.964458 23
7 37 3 4 2.036071 2.036468 24
8 45 3 12 1.833573 1.833977 23
9 51 4 7 1.718751 1.718859 21
10 44 4 16 1.919803 1.920299 23
11 50 4 22 1.732271 1.732366 22
12 46 4 25 2.206068 2.208337 25
13 28 6 8 2.181433 2.182832 25
14 33 6 10 2.574164 2.574979 29
15 61 6 15 1.550033 1.550346 20
16 29 8 13 1.938625 1.938931 23
17 58 8 17 1.966396 1.967339 23
18 60 8 19 1.731770 1.731847 21
19 59 8 20 1.739397 1.739408 21
20 39 9 10 1.729079 1.729137 22
21 52 10 16 1.914383 1.914682 23
22 49 10 17 1.902222 1.902819 23
23 57 11 12 1.714400 1.714406 20
24 54 12 18 2.230998 2.232276 25
25 62 12 21 1.895476 1.896149 23
26 56 12 24 1.876710 1.878160 23
27 43 15 18 1.580924 1.580947 20
28 42 15 23 1.595681 1.596730 21
29 41 15 25 1.531615 1.531720 20
30 63 23 27 0.981596 0.982048 19
31 48 24 26 0.980433 0.980676 18

Timing

Factor
Cpu 16193.86
System 590.91
Elapsed 17369.51


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