GENERAL INFO

Title: /PMoW P00Mo00W03O11-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115087
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O11W3
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: -2
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 0.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.02
Elapsed 0.50

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -100.2513 eV
Kinetic Energy 121.1556 eV
Coulomb (Steric+OrbInt) Energy -32.3741 eV
XC Energy -114.7271 eV
Solvation -7.1387 eV
Total Bonding Energy -133.3356 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000017528
Orthogonalized Fragments: 0.00012299548099
SCF: 0.00012303991690

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
-45.45033380 -27.65926581 -86.26045506 101.34906973

Quadrupole moment

XX YY ZZ XY XZ YZ
154.65940619 -144.18082122 -483.72859906 314.98320969 -271.16038199 -469.64261588

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.493555 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.643 34.835 64.798 145.276
Internal Energy (kcal.mol-1): 0.889 0.889 43.989 45.766
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 54.711 60.673
G (kJ.mol-1 // kcal.mol-1) -12852.2 // -3071.7

QTAIM

Geometry in the CP search

Atom x y z
W 3.725855 3.568261 7.234102
W 7.100026 3.881449 9.588852
W 4.817119 1.608926 9.631303
O 2.912620 3.015733 5.781072
O 8.792039 3.486301 9.367902
O 6.529493 2.188381 10.379616
O 3.818089 1.589197 11.071638
O 6.982264 4.963756 10.956348
O 2.665538 4.753354 7.963596
O 5.320772 3.384084 8.680633
O 7.017239 5.180449 8.069970
O 3.466633 1.920729 8.254788
O 5.102585 4.551086 6.320076
O 5.244613 -0.043416 9.218658
H 5.862953 4.814489 6.927006
H 7.906458 5.429819 7.750933

Total CPs

Type CP Number
3,-3 16
3,-1 18
3,+1 3

CP type: (3,-3) Atom

CP # x y z rho
1 3.725855 3.568261 7.234102 0.4361416E+07
2 7.100026 3.881449 9.588852 0.4361416E+07
3 4.817119 1.608926 9.631303 0.4361416E+07
4 2.912620 3.015733 5.781072 0.3192636E+03
5 8.792039 3.486301 9.367902 0.3192855E+03
6 6.529493 2.188381 10.379616 0.3189535E+03
7 3.818089 1.589197 11.071638 0.3192685E+03
8 6.982264 4.963756 10.956348 0.3192839E+03
9 2.665538 4.753354 7.963596 0.3192703E+03
10 5.320772 3.384084 8.680633 0.3188002E+03
11 7.017239 5.180449 8.069970 0.3186559E+03
12 3.466633 1.920729 8.254788 0.3189361E+03
13 5.102585 4.551086 6.320076 0.3187174E+03
14 5.244613 -0.043416 9.218658 0.3192614E+03
15 5.862953 4.814489 6.927006 0.4292270E+00
16 7.906458 5.429819 7.750933 0.4693395E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
17 3.605102 2.697628 7.783344 0.1399827E+00 0.5275201E+00 0.9958197E+00 0.4929827E+01 0.7060152E-01 0.1962776E+00 -0.2606752E+00 -0.6439761E-01
18 3.288989 3.267563 6.448669 0.2325401E+00 0.8862149E+00 0.2996839E+01 0.6837605E+01 0.3113808E-01 0.4001853E+00 -0.5788168E+00 -0.1786316E+00
19 3.150571 4.210248 7.627942 0.2366870E+00 0.8405677E+00 0.2945050E+01 0.7424455E+01 0.7019652E-02 0.4001262E+00 -0.5901104E+00 -0.1899843E+00
20 5.082520 2.539836 9.134030 0.1071884E+00 0.3925158E+00 0.5263317E+00 0.4246217E+01 0.1042411E+00 0.1348654E+00 -0.1716019E+00 -0.3673649E-01
23 4.567883 3.477851 7.984337 0.8276290E-01 0.3345266E+00 0.3254954E+00 0.3237740E+01 0.4769965E-01 0.1008840E+00 -0.1181364E+00 -0.1725238E-01
24 6.240015 4.927337 7.296814 0.4920841E-01 0.1314052E+00 0.1084439E+00 0.3465236E+01 0.4366699E-01 0.4087378E-01 -0.4889626E-01 -0.8022484E-02
26 6.166551 3.626054 9.100882 0.1078989E+00 0.4201477E+00 0.5700578E+00 0.4010879E+01 0.9601474E-01 0.1402397E+00 -0.1754424E+00 -0.3520276E-01
27 5.693007 4.755098 6.794474 0.3076732E+00 -0.1558193E+01 0.5307929E+01 -0.6201183E+01 0.4674187E-02 0.1429112E+00 -0.6753708E+00 -0.5324596E+00
28 5.724194 1.929983 10.018125 0.1398805E+00 0.5226559E+00 0.9909032E+00 0.4969650E+01 0.7656271E-01 0.1953350E+00 -0.2600061E+00 -0.6467104E-01
29 8.014752 3.666270 9.466496 0.2349285E+00 0.8776761E+00 0.3026584E+01 0.7022717E+01 0.3423540E-01 0.4030990E+00 -0.5867789E+00 -0.1836799E+00
30 7.074171 4.560189 8.782742 0.1261301E+00 0.4694417E+00 0.7988896E+00 0.4656534E+01 0.1242131E+00 0.1693224E+00 -0.2212844E+00 -0.5196199E-01
31 7.036696 4.467858 10.329677 0.2378171E+00 0.8482403E+00 0.2983363E+01 0.7415937E+01 0.1876528E-01 0.4034774E+00 -0.5948947E+00 -0.1914173E+00
32 4.472877 4.088794 6.771111 0.1529757E+00 0.5608800E+00 0.1195952E+01 0.5375854E+01 0.1151023E+00 0.2191137E+00 -0.2980074E+00 -0.7889370E-01
33 7.705476 5.371214 7.825621 0.3372763E+00 -0.1724334E+01 0.6416700E+01 -0.6530828E+01 0.6323376E-02 0.1818330E+00 -0.7947496E+00 -0.6129165E+00
34 4.109504 1.791366 8.897582 0.1410489E+00 0.5261159E+00 0.1010124E+01 0.5005887E+01 0.7077119E-01 0.1974225E+00 -0.2633160E+00 -0.6589354E-01
35 5.049408 0.715721 9.406437 0.2325946E+00 0.8512015E+00 0.2899446E+01 0.7121643E+01 0.2925672E-01 0.3944483E+00 -0.5760963E+00 -0.1816479E+00
36 4.276351 1.598566 10.410883 0.2344219E+00 0.8474849E+00 0.2921486E+01 0.7246774E+01 0.2315186E-01 0.3971446E+00 -0.5824180E+00 -0.1852734E+00
37 6.783060 2.983443 9.997206 0.1411403E+00 0.5313123E+00 0.1015003E+01 0.4962283E+01 0.8017312E-01 0.1984071E+00 -0.2639862E+00 -0.6557905E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
21 5.850663 4.316722 7.762390 0.1436830E-01 0.6800669E-01 0.3967320E-02 0.8604725E+00 -0.1534974E+01 0.1377269E-01 -0.1054371E-01 0.3228979E-02
22 4.362182 2.752120 8.361321 0.4231941E-01 0.1752917E+00 0.4080883E-01 0.2020309E+01 -0.3426271E+01 0.4397126E-01 -0.4411960E-01 -0.1483320E-03
25 5.917558 2.791103 9.523958 0.4473702E-01 0.1815250E+00 0.4546439E-01 0.2140204E+01 -0.4140770E+01 0.4644168E-01 -0.4750212E-01 -0.1060437E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 18 1 4 1.754404 1.754428 21
2 19 1 9 1.749537 1.749593 21
3 23 1 10 2.161050 2.161440 25
4 17 1 12 1.955340 1.955827 23
5 32 1 13 1.922700 1.923693 23
6 29 2 5 1.751533 1.751557 21
7 37 2 6 1.953790 1.954236 23
8 31 2 8 1.747942 1.747962 21
9 26 2 10 2.058635 2.058926 24
10 30 2 11 2.000315 2.001045 23
11 28 3 6 1.956519 1.956928 23
12 36 3 7 1.753001 1.753013 21
13 20 3 10 2.075724 2.075741 24
14 34 3 12 1.953414 1.953936 23
15 35 3 14 1.755921 1.755928 20
16 24 11 15 1.665134 1.665951 23
17 33 11 16 0.977077 0.977207 19
18 27 13 15 1.007921 1.008021 16

Timing

Factor
Cpu 2036.16
System 159.04
Elapsed 2296.17


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