GENERAL INFO

Title: /PTaW P00Ta01W01O08-2H-iso-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116107
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O8TaW
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: -3
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 0.34
System 0.04
Elapsed 1.64

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.04
Elapsed 1.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.02
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.52

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -63.0663 eV
Kinetic Energy 89.6725 eV
Coulomb (Steric+OrbInt) Energy -16.9397 eV
XC Energy -94.2551 eV
Solvation -17.0872 eV
Total Bonding Energy -101.6759 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000011783
Orthogonalized Fragments: 0.00007754452325
SCF: 0.00007996341091

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
-4.39743473 -1.99880173 0.84004427 4.90288843

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.11956562 -15.48333939 0.66446727 29.46317379 -0.19894153 20.65639183

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.161383 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.485 32.122 38.084 114.691
Internal Energy (kcal.mol-1): 0.889 0.889 32.895 34.673
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 37.560 43.521
G (kJ.mol-1 // kcal.mol-1) -9805.8 // -2343.6

QTAIM

Geometry in the CP search

Atom x y z
O -0.185931 1.193145 0.008781
O -2.406046 -1.118333 1.272582
O -2.686810 1.396038 0.230902
O 2.260011 0.828109 -1.641778
O 2.683700 -1.458591 0.239142
O -2.227155 -0.760023 -1.603268
O 0.076434 -1.252542 -0.011727
O 2.438457 1.222559 1.283733
Ta 1.610323 0.270166 -0.035270
W -1.545858 -0.271666 -0.037557
H 2.033349 -2.182477 0.150956
H -2.050475 2.133615 0.145302

Total CPs

Type CP Number
3,-3 12
3,-1 12
3,+1 1

CP type: (3,-3) Atom

CP # x y z rho
1 -0.185931 1.193145 0.008781 0.3189048E+03
2 -2.406046 -1.118333 1.272582 0.3191608E+03
3 -2.686810 1.396038 0.230902 0.3187377E+03
4 2.260011 0.828109 -1.641778 0.3190412E+03
5 2.683700 -1.458591 0.239142 0.3186803E+03
6 -2.227155 -0.760023 -1.603268 0.3191646E+03
7 0.076434 -1.252542 -0.011727 0.3189599E+03
8 2.438457 1.222559 1.283733 0.3190356E+03
9 1.610323 0.270166 -0.035270 0.3882648E+07
10 -1.545858 -0.271666 -0.037557 0.4361416E+07
11 2.033349 -2.182477 0.150956 0.4768037E+00
12 -2.050475 2.133615 0.145302 0.4745115E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
13 -2.127582 0.618293 0.102436 0.1165779E+00 0.4242466E+00 0.6481352E+00 0.4518787E+01 0.1230558E+00 0.1505861E+00 -0.1951106E+00 -0.4452445E-01
14 -1.913625 -0.534719 -0.883313 0.2208646E+00 0.8001513E+00 0.2571572E+01 0.6949999E+01 0.1170807E-01 0.3650690E+00 -0.5301001E+00 -0.1650312E+00
15 -2.009175 -0.725696 0.671609 0.2176834E+00 0.8082579E+00 0.2545552E+01 0.6715920E+01 0.1973218E-01 0.3608845E+00 -0.5197045E+00 -0.1588200E+00
17 0.658319 0.747563 -0.012830 0.1189990E+00 0.4613515E+00 0.7301976E+00 0.4300181E+01 0.5630067E-01 0.1595542E+00 -0.2037705E+00 -0.4421633E-01
18 0.807307 -0.524040 -0.025624 0.8311017E-01 0.3354437E+00 0.3314916E+00 0.3251500E+01 0.1059887E+00 0.1013529E+00 -0.1188449E+00 -0.1749199E-01
19 2.157803 -0.648666 0.106252 0.1096126E+00 0.4267381E+00 0.6193113E+00 0.4054022E+01 0.1105700E+00 0.1432066E+00 -0.1797286E+00 -0.3652205E-01
20 1.959916 0.570362 -0.897724 0.1967926E+00 0.7279118E+00 0.2041712E+01 0.6303024E+01 0.8710894E-02 0.3124872E+00 -0.4429964E+00 -0.1305092E+00
21 2.054473 0.780551 0.673569 0.1940623E+00 0.7323229E+00 0.2015388E+01 0.6120863E+01 0.1501518E-01 0.3088225E+00 -0.4345642E+00 -0.1257418E+00
22 -2.196751 1.963990 0.164304 0.3386430E+00 -0.1673794E+01 0.6287367E+01 -0.6773524E+01 0.1065441E-01 0.1934295E+00 -0.8053077E+00 -0.6118781E+00
23 -0.675198 -0.784811 -0.022810 0.1644362E+00 0.6075467E+00 0.1389072E+01 0.5597951E+01 0.6055344E-01 0.2429668E+00 -0.3340470E+00 -0.9108014E-01
24 -0.825813 0.502127 -0.011039 0.1288328E+00 0.4610349E+00 0.7703882E+00 0.4911981E+01 0.9382378E-01 0.1711973E+00 -0.2271358E+00 -0.5593855E-01
25 2.184044 -2.014217 0.170836 0.3381750E+00 -0.1635340E+01 0.6166737E+01 -0.6916837E+01 0.7028526E-02 0.1987509E+00 -0.8063368E+00 -0.6075860E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
16 0.231132 -0.008298 -0.011317 0.4105043E-01 0.1603745E+00 0.2670728E-01 0.2098975E+01 -0.1852587E+01 0.4075500E-01 -0.4141638E-01 -0.6613802E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 17 1 4 2.019989 2.020184 25
2 24 1 6 1.999305 1.999380 23
3 15 2 6 1.781357 1.781392 22
4 13 3 6 2.038400 2.039066 25
5 22 3 12 0.977890 0.977950 15
6 20 4 5 1.820512 1.820542 22
7 19 4 7 2.053300 2.053844 25
8 18 4 9 2.161483 2.161608 25
9 21 4 10 1.825549 1.825559 23
10 14 6 8 1.775981 1.775990 22
11 23 6 9 1.895947 1.896167 23
12 25 7 11 0.977110 0.977155 16

Timing

Factor
Cpu 665.88
System 79.45
Elapsed 781.10


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