GENERAL INFO

Title: /SiW Si00W03O10-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114961
Program: ADF 2019
Author: Buils, Jordi
Formula: HO10W3
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 0.34
System 0.03
Elapsed 0.41

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

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -91.1071 eV
Kinetic Energy 105.1079 eV
Coulomb (Steric+OrbInt) Energy -32.6924 eV
XC Energy -95.3715 eV
Solvation -3.3101 eV
Total Bonding Energy -117.3732 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000016341
Orthogonalized Fragments: 0.00011054097752
SCF: 0.00013191249411

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
-27.14167705 -41.13437214 -60.98196325 78.40603960

Quadrupole moment

XX YY ZZ XY XZ YZ
331.83466457 -220.60263754 -375.47817261 70.92965691 -577.79090091 -402.76432148

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.072003 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.573 35.564 55.244 136.381
Internal Energy (kcal.mol-1): 0.889 0.889 32.818 34.595
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 44.134 50.096
G (kJ.mol-1 // kcal.mol-1) -11347.7 // -2712.2

QTAIM

Geometry in the CP search

Atom x y z
W 2.721915 1.954664 12.351195
W 3.843172 5.216873 11.056223
W 4.391356 8.481952 12.761151
O 3.217349 5.575064 9.477603
O 5.502050 4.762617 10.840654
O 4.285985 1.210318 12.348489
O 2.122227 1.926239 13.974412
O 3.748916 6.747911 12.105629
O 3.777314 9.789009 11.748678
O 6.152638 8.553210 12.752783
O 3.825025 8.736453 14.412133
O 2.854638 3.762688 11.787108
O 1.630396 0.910372 11.220326
H 0.685133 0.812322 11.464888

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 2.721915 1.954664 12.351195 0.4361416E+07
2 3.843172 5.216873 11.056223 0.4361416E+07
3 4.391356 8.481952 12.761151 0.4361416E+07
4 3.217349 5.575064 9.477603 0.3193544E+03
5 5.502050 4.762617 10.840654 0.3193630E+03
6 4.285985 1.210318 12.348489 0.3193693E+03
7 2.122227 1.926239 13.974412 0.3193747E+03
8 3.748916 6.747911 12.105629 0.3187552E+03
9 3.777314 9.789009 11.748678 0.3192298E+03
10 6.152638 8.553210 12.752783 0.3192333E+03
11 3.825025 8.736453 14.412133 0.3192318E+03
12 2.854638 3.762688 11.787108 0.3187613E+03
13 1.630396 0.910372 11.220326 0.3187135E+03
14 0.685133 0.812322 11.464888 0.4525567E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
15 2.118270 1.402636 11.768032 0.1641544E+00 0.6339554E+00 0.1457705E+01 0.5349445E+01 0.1051218E+00 0.2469638E+00 -0.3354388E+00 -0.8847495E-01
16 4.058509 7.562548 12.408304 0.1277250E+00 0.5686201E+00 0.9616424E+00 0.3925702E+01 0.1368873E-01 0.1877797E+00 -0.2334044E+00 -0.4562470E-01
17 4.086537 8.622411 13.653993 0.2275972E+00 0.8280176E+00 0.2746355E+01 0.7060766E+01 0.1367064E-01 0.3816045E+00 -0.5562046E+00 -0.1746001E+00
18 4.060676 9.190825 12.215431 0.2277267E+00 0.8291896E+00 0.2753293E+01 0.7057474E+01 0.1320810E-01 0.3820310E+00 -0.5567645E+00 -0.1747336E+00
19 3.505946 5.411067 10.199014 0.2454631E+00 0.8760565E+00 0.3196609E+01 0.7569339E+01 0.1185780E-01 0.4223081E+00 -0.6256021E+00 -0.2032940E+00
20 3.803062 6.040632 11.611833 0.1697158E+00 0.7155420E+00 0.1677777E+01 0.5010125E+01 0.6988790E-02 0.2686301E+00 -0.3583747E+00 -0.8974461E-01
21 5.343797 8.523353 12.757759 0.2282218E+00 0.8317913E+00 0.2770949E+01 0.7060912E+01 0.1304357E-01 0.3833488E+00 -0.5587497E+00 -0.1754009E+00
22 3.326747 4.434851 11.443846 0.1500894E+00 0.6431431E+00 0.1311784E+01 0.4541741E+01 0.1139872E-01 0.2288984E+00 -0.2970110E+00 -0.6811263E-01
23 2.803863 2.916520 12.048038 0.1522598E+00 0.6530635E+00 0.1355798E+01 0.4581066E+01 0.1470251E-01 0.2334992E+00 -0.3037326E+00 -0.7023334E-01
24 4.743079 4.971199 10.936874 0.2466649E+00 0.8842601E+00 0.3251893E+01 0.7560413E+01 0.1112102E-01 0.4259338E+00 -0.6308026E+00 -0.2048688E+00
25 2.398807 1.938349 13.232733 0.2483099E+00 0.8901451E+00 0.3300499E+01 0.7594091E+01 0.1376784E-01 0.4300176E+00 -0.6374990E+00 -0.2074814E+00
26 3.570215 1.550411 12.352270 0.2474485E+00 0.8835496E+00 0.3253697E+01 0.7606593E+01 0.1506339E-01 0.4272917E+00 -0.6336959E+00 -0.2064043E+00
27 0.895832 0.836415 11.413550 0.3295820E+00 -0.1760945E+01 0.6342155E+01 -0.6153752E+01 0.2493028E-02 0.1580266E+00 -0.7562892E+00 -0.5982627E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 26 1 6 1.732159 1.732228 21
2 25 1 7 1.730684 1.730749 21
3 23 1 12 1.898621 1.898806 23
4 15 1 13 1.887014 1.888259 23
5 19 2 4 1.735510 1.735567 21
6 24 2 5 1.733405 1.733463 21
7 20 2 8 1.858552 1.858767 22
8 22 2 12 1.904218 1.904440 23
9 16 3 8 1.961973 1.962114 23
10 18 3 9 1.763674 1.763759 22
11 21 3 10 1.762743 1.762830 23
12 17 3 11 1.763872 1.763969 23
13 27 13 14 0.981298 0.981524 17

Timing

Factor
Cpu 1514.31
System 151.51
Elapsed 1746.75


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