GENERAL INFO

Title: /PMoW P00Mo00W01O04-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115095
Program: ADF 2019
Author: Buils, Jordi
Formula: O4W
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : T(D)
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 0.45
System 0.03
Elapsed 1.27

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.02
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -28.6065 eV
Kinetic Energy 44.9395 eV
Coulomb (Steric+OrbInt) Energy -10.1032 eV
XC Energy -45.7888 eV
Solvation -9.4034 eV
Total Bonding Energy -48.9623 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000006151
Orthogonalized Fragments: 0.00003048662212
SCF: 0.00004666353942

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
0.00000000 0.00000000 0.00000000 0.00000000

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.288388 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 42.425 21.365 8.320 72.109
Internal Energy (kcal.mol-1): 0.889 0.889 8.220 9.998
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 11.075 17.037
G (kJ.mol-1 // kcal.mol-1) -4769.8 // -1140

QTAIM

Geometry in the CP search

Atom x y z
W 0.000000 0.000000 0.000000
O -1.041713 1.041713 1.041713
O 1.041713 -1.041713 1.041713
O -1.041713 -1.041713 -1.041713
O 1.041713 1.041713 -1.041713

Total CPs

Type CP Number
3,-3 5
3,-1 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.000000 0.000000 0.000000 0.4361418E+07
2 -1.041713 1.041713 1.041713 0.3190754E+03
3 1.041713 -1.041713 1.041713 0.3190754E+03
4 -1.041713 -1.041713 -1.041713 0.3190754E+03
5 1.041713 1.041713 -1.041713 0.3190754E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
6 0.560583 -0.560583 0.560583 0.2046073E+00 0.7586650E+00 0.2205817E+01 0.6453050E+01 0.2220446E-14 0.3304318E+00 -0.4711974E+00 -0.1407656E+00
7 -0.560583 0.560583 0.560583 0.2046073E+00 0.7586650E+00 0.2205817E+01 0.6453050E+01 0.4440892E-15 0.3304318E+00 -0.4711974E+00 -0.1407656E+00
8 0.560583 0.560583 -0.560583 0.2046073E+00 0.7586650E+00 0.2205817E+01 0.6453051E+01 0.1110223E-14 0.3304318E+00 -0.4711974E+00 -0.1407656E+00
9 -0.560583 -0.560583 -0.560583 0.2046073E+00 0.7586650E+00 0.2205817E+01 0.6453050E+01 0.2664535E-14 0.3304318E+00 -0.4711974E+00 -0.1407656E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 7 1 2 1.804301 1.804301 21
2 6 1 3 1.804301 1.804301 21
3 9 1 4 1.804301 1.804301 21
4 8 1 5 1.804301 1.804301 21

Timing

Factor
Cpu 60.29
System 8.57
Elapsed 73.24


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