GENERAL INFO

Title: /PMoW P00Mo02W01O10-1H-iso-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115146
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo2O10W
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 0.36
System 0.02
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.04
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.02
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -79.7355 eV
Kinetic Energy 106.8317 eV
Coulomb (Steric+OrbInt) Energy -52.6805 eV
XC Energy -85.8926 eV
Solvation -3.0940 eV
Total Bonding Energy -114.5709 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000020875
Orthogonalized Fragments: 0.00008310615881
SCF: 0.00007784781226

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
-26.38893443 -41.54015705 -61.10054256 78.45531728

Quadrupole moment

XX YY ZZ XY XZ YZ
338.15252329 -218.76940803 -365.95411754 65.18976485 -586.12801219 -403.34228814

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.073959 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.749 34.955 53.820 133.524
Internal Energy (kcal.mol-1): 0.889 0.889 32.753 34.530
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 44.048 50.010
G (kJ.mol-1 // kcal.mol-1) -11074 // -2646.8

QTAIM

Geometry in the CP search

Atom x y z
Mo 2.649702 1.993846 12.332265
Mo 3.991195 5.143480 11.100682
W 4.343558 8.489565 12.721445
O 3.651939 5.482610 9.440387
O 5.621873 4.582143 11.176230
O 4.206722 1.252772 12.357934
O 2.032112 2.012283 13.941329
O 3.810146 6.712105 12.101772
O 3.313898 9.723298 11.992322
O 6.018478 8.835638 12.290671
O 4.181176 8.587850 14.475944
O 2.786522 3.790987 11.710444
O 1.547014 0.946245 11.196363
H 0.603664 0.886573 11.463505

Total CPs

Type CP Number
3,-3 14
3,-1 13

CP type: (3,-3) Atom

CP # x y z rho
1 2.649702 1.993846 12.332265 0.1240649E+06
2 3.991195 5.143480 11.100682 0.1240649E+06
3 4.343558 8.489565 12.721445 0.4361416E+07
4 3.651939 5.482610 9.440387 0.3194840E+03
5 5.621873 4.582143 11.176230 0.3194922E+03
6 4.206722 1.252772 12.357934 0.3195000E+03
7 2.032112 2.012283 13.941329 0.3195026E+03
8 3.810146 6.712105 12.101772 0.3188268E+03
9 3.313898 9.723298 11.992322 0.3192271E+03
10 6.018478 8.835638 12.290671 0.3192336E+03
11 4.181176 8.587850 14.475944 0.3192295E+03
12 2.786522 3.790987 11.710444 0.3189274E+03
13 1.547014 0.946245 11.196363 0.3188022E+03
14 0.603664 0.886573 11.463505 0.4555840E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
15 3.367882 4.419482 11.421849 0.1399319E+00 0.5832085E+00 0.1079819E+01 0.4456399E+01 0.1589450E-01 0.2054935E+00 -0.2651849E+00 -0.5969137E-01
16 2.320612 2.003068 13.195587 0.2359469E+00 0.8319780E+00 0.2928288E+01 0.7462057E+01 0.1007714E-01 0.3973408E+00 -0.5866871E+00 -0.1893463E+00
17 3.484186 1.596551 12.348251 0.2354184E+00 0.8261766E+00 0.2891888E+01 0.7486424E+01 0.1198833E-01 0.3954089E+00 -0.5842737E+00 -0.1888648E+00
18 4.068318 7.546659 12.387446 0.1298664E+00 0.5734171E+00 0.9862652E+00 0.4002248E+01 0.1345411E-01 0.1911927E+00 -0.2390312E+00 -0.4783846E-01
19 4.256638 8.545593 13.670072 0.2270871E+00 0.8265862E+00 0.2734514E+01 0.7046592E+01 0.1288030E-01 0.3804567E+00 -0.5542668E+00 -0.1738101E+00
20 3.788194 9.158756 12.328744 0.2271701E+00 0.8272204E+00 0.2737918E+01 0.7045477E+01 0.1278631E-01 0.3807102E+00 -0.5546152E+00 -0.1739051E+00
21 2.046274 1.446137 11.752712 0.1508044E+00 0.5703169E+00 0.1175780E+01 0.5162424E+01 0.1104017E+00 0.2177285E+00 -0.2928779E+00 -0.7514932E-01
22 3.811328 5.324878 10.210234 0.2335123E+00 0.8188640E+00 0.2839020E+01 0.7451628E+01 0.7725237E-02 0.3907219E+00 -0.5767278E+00 -0.1860059E+00
23 3.906962 5.978638 11.624319 0.1546393E+00 0.6514775E+00 0.1351918E+01 0.4712450E+01 0.4935671E-02 0.2364985E+00 -0.3101277E+00 -0.7362916E-01
24 4.865627 4.843001 11.139187 0.2345147E+00 0.8269706E+00 0.2887067E+01 0.7431442E+01 0.6466079E-02 0.3938945E+00 -0.5810462E+00 -0.1871518E+00
25 2.736678 2.940854 12.004123 0.1414655E+00 0.5912818E+00 0.1111029E+01 0.4476131E+01 0.1519762E-01 0.2088242E+00 -0.2698280E+00 -0.6100379E-01
26 5.249059 8.679433 12.489815 0.2276099E+00 0.8303283E+00 0.2756893E+01 0.7041771E+01 0.1294320E-01 0.3820123E+00 -0.5564425E+00 -0.1744302E+00
27 0.815572 0.902503 11.406931 0.3298595E+00 -0.1735381E+01 0.6288918E+01 -0.6253167E+01 0.2179459E-02 0.1629210E+00 -0.7596873E+00 -0.5967663E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 17 1 6 1.724575 1.724649 21
2 16 1 7 1.723613 1.723680 21
3 25 1 12 1.906593 1.906905 23
4 21 1 13 1.898332 1.899548 23
5 22 2 4 1.728202 1.728262 21
6 24 2 5 1.726244 1.726303 21
7 23 2 8 1.869637 1.869926 23
8 15 2 12 1.911095 1.911469 23
9 18 3 8 1.956499 1.956639 23
10 20 3 9 1.764629 1.764711 22
11 26 3 10 1.763715 1.763804 23
12 19 3 11 1.764736 1.764828 23
13 27 13 14 0.982260 0.982480 17

Timing

Factor
Cpu 3049.37
System 310.42
Elapsed 3525.73


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