GENERAL INFO

Title: /AsMo As00Mo01O04-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115270
Program: ADF 2019
Author: Buils, Jordi
Formula: HMoO4
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 0.32
System 0.03
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.67
System 0.03
Elapsed 0.73

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -26.5569 eV
Kinetic Energy 44.6473 eV
Coulomb (Steric+OrbInt) Energy -25.3308 eV
XC Energy -37.6611 eV
Solvation -2.7337 eV
Total Bonding Energy -47.6351 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000008435
Orthogonalized Fragments: 0.00002526921534
SCF: 0.00002250416840

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
-0.46838669 -5.70824915 -2.86899541 6.40582774

Quadrupole moment

XX YY ZZ XY XZ YZ
4.91903929 0.92515267 -7.95878382 -9.65710872 -5.58609968 4.73806942

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.557002 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 41.172 26.418 13.107 80.697
Internal Energy (kcal.mol-1): 0.889 0.889 15.071 16.849
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 14.095 20.056
G (kJ.mol-1 // kcal.mol-1) -4623.8 // -1105.1

QTAIM

Geometry in the CP search

Atom x y z
Mo 0.646029 1.352133 -0.018193
O -0.298458 2.390599 1.050744
O 1.743055 0.349136 0.935664
O -0.431372 0.295542 -0.936297
O 1.650322 2.534505 -1.205398
H 2.250330 2.061766 -1.817522

Total CPs

Type CP Number
3,-3 6
3,-1 5

CP type: (3,-3) Atom

CP # x y z rho
1 0.646029 1.352133 -0.018193 0.1240652E+06
2 -0.298458 2.390599 1.050744 0.3193066E+03
3 1.743055 0.349136 0.935664 0.3192978E+03
4 -0.431372 0.295542 -0.936297 0.3192953E+03
5 1.650322 2.534505 -1.205398 0.3187203E+03
6 2.250330 2.061766 -1.817522 0.4669677E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
7 1.230543 0.815459 0.492173 0.2114899E+00 0.7635182E+00 0.2330201E+01 0.6775530E+01 0.8612192E-02 0.3428047E+00 -0.4947299E+00 -0.1519252E+00
8 1.184888 1.948981 -0.652280 0.1313008E+00 0.5047101E+00 0.8745120E+00 0.4631094E+01 0.1007614E+00 0.1815083E+00 -0.2368391E+00 -0.5533081E-01
9 0.069938 0.786937 -0.507122 0.2114119E+00 0.7629353E+00 0.2327488E+01 0.6776539E+01 0.8061292E-02 0.3425751E+00 -0.4944163E+00 -0.1518412E+00
10 0.140439 1.904263 0.554043 0.2123099E+00 0.7626895E+00 0.2332014E+01 0.6826780E+01 0.1572021E-01 0.3440613E+00 -0.4974502E+00 -0.1533889E+00
11 2.112219 2.166588 -1.676344 0.3342693E+00 -0.1685517E+01 0.6239955E+01 -0.6582244E+01 0.2872093E-02 0.1813507E+00 -0.7840808E+00 -0.6027301E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 10 1 2 1.764396 1.764508 21
2 7 1 3 1.766157 1.766213 21
3 9 1 4 1.766378 1.766428 21
4 8 1 5 1.953475 1.954634 23
5 11 5 6 0.978870 0.979022 17

Timing

Factor
Cpu 60.60
System 28.13
Elapsed 93.21


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