GENERAL INFO

Title: /W W01O04-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115366
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 : 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 0.43
System 0.03
Elapsed 0.50

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.24
System 0.03
Elapsed 1.31

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -28.6197 eV
Kinetic Energy 45.1459 eV
Coulomb (Steric+OrbInt) Energy -10.2886 eV
XC Energy -45.7972 eV
Solvation -9.4026 eV
Total Bonding Energy -48.9622 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000006151
Orthogonalized Fragments: 0.00004272359828
SCF: 0.00005297439434

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
-2.24005273 -11.87908204 -26.71346337 29.32131565

Quadrupole moment

XX YY ZZ XY XZ YZ
32.68269603 -3.08964335 -6.94795425 16.89201142 -36.83659920 -49.57470745

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.288584 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 42.425 26.302 8.307 77.034
Internal Energy (kcal.mol-1): 0.889 0.889 8.223 10.001
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 11.069 17.031
G (kJ.mol-1 // kcal.mol-1) -4775.9 // -1141.5

QTAIM

Geometry in the CP search

Atom x y z
W 0.233210 1.236548 2.780840
O 1.433933 -0.102241 2.637251
O -0.654998 1.417878 1.220943
O 1.092345 2.775457 3.166110
O -0.938134 0.855151 4.098962

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 0.233210 1.236548 2.780840 0.4361419E+07
2 1.433933 -0.102241 2.637251 0.3190750E+03
3 -0.654998 1.417878 1.220943 0.3190751E+03
4 1.092345 2.775457 3.166110 0.3190751E+03
5 -0.938134 0.855151 4.098962 0.3190751E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
6 0.879362 0.516086 2.703567 0.2047079E+00 0.7591316E+00 0.2208871E+01 0.6454368E+01 0.2806458E-04 0.3306767E+00 -0.4715705E+00 -0.1408938E+00
7 0.695543 2.064697 2.988175 0.2046983E+00 0.7590987E+00 0.2208633E+01 0.6454144E+01 0.1573751E-04 0.3306553E+00 -0.4715359E+00 -0.1408806E+00
8 -0.397131 1.031300 3.490172 0.2046733E+00 0.7590397E+00 0.2208023E+01 0.6453333E+01 0.7211841E-05 0.3306040E+00 -0.4714480E+00 -0.1408440E+00
9 -0.244762 1.334132 1.941406 0.2046570E+00 0.7589509E+00 0.2207532E+01 0.6453228E+01 0.4396472E-04 0.3305619E+00 -0.4713862E+00 -0.1408242E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 6 1 2 1.804081 1.804081 22
2 9 1 3 1.804182 1.804182 21
3 7 1 4 1.804103 1.804103 23
4 8 1 5 1.804150 1.804150 21

Timing

Factor
Cpu 98.44
System 25.36
Elapsed 128.88


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