GENERAL INFO

Title: /SiMo Si01Mo00O04-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114613
Program: ADF 2019
Author: Buils, Jordi
Formula: O4Si
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: -4
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 0.59
System 0.04
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.02
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -21.1321 eV
Kinetic Energy 26.9730 eV
Coulomb (Steric+OrbInt) Energy 44.9104 eV
XC Energy -58.8188 eV
Solvation -38.3729 eV
Total Bonding Energy -46.4404 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000012727
Orthogonalized Fragments: 0.00002905215622
SCF: 0.00001645168824

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 0.292895 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 39.468 20.950 7.337 67.755
Internal Energy (kcal.mol-1): 0.889 0.889 8.186 9.963
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 10.872 16.834
G (kJ.mol-1 // kcal.mol-1) -4521.2 // -1080.6

QTAIM

Geometry in the CP search

Atom x y z
Si 0.000000 0.000000 0.000000
O 0.971729 0.971729 0.971729
O -0.971729 0.971729 -0.971729
O 0.971729 -0.971729 -0.971729
O -0.971729 -0.971729 0.971729

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 0.1943431E+04
2 0.971729 0.971729 0.971729 0.3187214E+03
3 -0.971729 0.971729 -0.971729 0.3187214E+03
4 0.971729 -0.971729 -0.971729 0.3187214E+03
5 -0.971729 -0.971729 0.971729 0.3187214E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
6 -0.399891 -0.399891 0.399891 0.1291222E+00 0.6579754E+00 0.1279316E+01 0.3454658E+01 0.8881784E-15 0.2043743E+00 -0.2442546E+00 -0.3988039E-01
7 -0.399891 0.399891 -0.399891 0.1291222E+00 0.6579754E+00 0.1279316E+01 0.3454658E+01 0.1776357E-14 0.2043743E+00 -0.2442546E+00 -0.3988039E-01
8 0.399891 0.399891 0.399891 0.1291222E+00 0.6579754E+00 0.1279316E+01 0.3454658E+01 0.1776357E-14 0.2043743E+00 -0.2442546E+00 -0.3988039E-01
9 0.399891 -0.399891 -0.399891 0.1291222E+00 0.6579754E+00 0.1279316E+01 0.3454658E+01 0.1554312E-14 0.2043743E+00 -0.2442546E+00 -0.3988039E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 8 1 2 1.683085 1.683085 21
2 7 1 3 1.683085 1.683085 21
3 9 1 4 1.683085 1.683086 21
4 6 1 5 1.683085 1.683086 21

Timing

Factor
Cpu 35.25
System 5.16
Elapsed 42.72


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