GENERAL INFO

Title: /Nb Nb01O03-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115235
Program: ADF 2019
Author: Buils, Jordi
Formula: H2NbO3
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 0.33
System 0.02
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.02
Elapsed 0.80

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.43
System 0.02
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -23.5918 eV
Kinetic Energy 25.9043 eV
Coulomb (Steric+OrbInt) Energy -11.1030 eV
XC Energy -21.6564 eV
Solvation -4.6339 eV
Total Bonding Energy -35.0807 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000005449
Orthogonalized Fragments: 0.00002589559471
SCF: 0.00001873404474

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
6.12452822 3.77731662 12.99535138 14.85453211

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.96061954 -2.89691073 16.90225129 -17.52517547 6.38682371 26.48579501

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.755683 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 40.782 25.506 10.190 76.478
Internal Energy (kcal.mol-1): 0.889 0.889 19.274 21.052
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 12.593 18.555
G (kJ.mol-1 // kcal.mol-1) -3389.6 // -810.1

QTAIM

Geometry in the CP search

Atom x y z
Nb 1.950094 1.418649 3.267599
O 0.895285 2.869788 3.891722
O 1.628514 0.021414 4.495204
O 3.520198 1.991081 3.637925
H -0.063241 2.677253 4.004950
H 2.317248 -0.285892 5.124304

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 1.950094 1.418649 3.267599 0.1107171E+06
2 0.895285 2.869788 3.891722 0.3188334E+03
3 1.628514 0.021414 4.495204 0.3187881E+03
4 3.520198 1.991081 3.637925 0.3195547E+03
5 -0.063241 2.677253 4.004950 0.4527147E+00
6 2.317248 -0.285892 5.124304 0.4528578E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
7 0.151953 2.716040 3.978263 0.3273702E+00 -0.1718161E+01 0.6187397E+01 -0.6236600E+01 0.5397343E-02 0.1601183E+00 -0.7497770E+00 -0.5896587E+00
8 1.371270 2.164822 3.596608 0.1506288E+00 0.5675083E+00 0.1190969E+01 0.5177906E+01 0.1252475E+00 0.2170224E+00 -0.2921677E+00 -0.7514534E-01
9 1.811936 0.685898 3.927556 0.1531114E+00 0.5961870E+00 0.1279090E+01 0.5064965E+01 0.1062528E+00 0.2251839E+00 -0.3013211E+00 -0.7613719E-01
10 2.166119 -0.215763 4.983533 0.3284969E+00 -0.1759398E+01 0.6402604E+01 -0.6125400E+01 0.4302972E-02 0.1558094E+00 -0.7514683E+00 -0.5956589E+00
11 2.788804 1.724696 3.465535 0.2448678E+00 0.8245422E+00 0.3074078E+01 0.8009767E+01 0.6957299E-02 0.4126067E+00 -0.6190778E+00 -0.2064711E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 8 1 2 1.899463 1.900740 23
2 9 1 4 1.887510 1.889210 23
3 11 1 5 1.711739 1.711810 20
4 7 2 3 0.984206 0.984441 17
5 10 4 6 0.982119 0.982280 18

Timing

Factor
Cpu 100.24
System 19.23
Elapsed 122.94


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