GENERAL INFO

Title: /AsW As01W00O04-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115397
Program: ADF 2019
Author: Buils, Jordi
Formula: AsO4
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(3V)
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 0.62
System 0.03
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.43
System 0.01
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -23.4343 eV
Kinetic Energy 38.4237 eV
Coulomb (Steric+OrbInt) Energy 16.9300 eV
XC Energy -51.0250 eV
Solvation -21.7799 eV
Total Bonding Energy -40.8855 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000005191
Orthogonalized Fragments: 0.00003385367700
SCF: 0.00001223084639

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 -10.80832233 10.80832233

Quadrupole moment

XX YY ZZ XY XZ YZ
3.01361220 0.00000000 0.00000000 3.01361220 0.00000000 -6.02722441

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.273916 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 40.698 23.884 7.992 72.574
Internal Energy (kcal.mol-1): 0.889 0.889 7.864 9.641
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 11.452 17.413
G (kJ.mol-1 // kcal.mol-1) -3992.6 // -954.2

QTAIM

Geometry in the CP search

Atom x y z
As 0.000000 0.000000 0.750270
O 0.817569 1.416071 1.328323
O 0.000000 0.000000 -0.984079
O 0.817569 -1.416071 1.328323
O -1.635138 0.000000 1.328323

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 0.750270 0.4276084E+05
2 0.817569 1.416071 1.328323 0.3190504E+03
3 0.000000 0.000000 -0.984079 0.3190504E+03
4 0.817569 -1.416071 1.328323 0.3190505E+03
5 -1.635138 0.000000 1.328323 0.3190505E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
6 -0.788673 0.000000 1.029128 0.1716147E+00 0.4264032E+00 0.1001927E+01 0.8564797E+01 0.6321884E-04 0.2232362E+00 -0.3398716E+00 -0.1166354E+00
7 0.394337 -0.683011 1.029128 0.1716147E+00 0.4264032E+00 0.1001927E+01 0.8564797E+01 0.6321884E-04 0.2232362E+00 -0.3398716E+00 -0.1166354E+00
8 -0.000000 -0.000000 -0.086235 0.1715846E+00 0.4265427E+00 0.1001618E+01 0.8559491E+01 0.2891465E-11 0.2232150E+00 -0.3397943E+00 -0.1165793E+00
9 0.394337 0.683011 1.029128 0.1716147E+00 0.4264032E+00 0.1001927E+01 0.8564797E+01 0.6321884E-04 0.2232362E+00 -0.3398716E+00 -0.1166354E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 9 1 2 1.734307 1.734309 20
2 8 1 3 1.734349 1.734349 21
3 7 1 4 1.734307 1.734307 20
4 6 1 5 1.734307 1.734306 20

Timing

Factor
Cpu 45.93
System 14.40
Elapsed 63.09


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