GENERAL INFO

Title: /Ta Ta02O7-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115915
Program: ADF 2019
Author: Buils, Jordi
Formula: HO7Ta2
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: -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 0.34
System 0.02
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.21
System 0.03
Elapsed 1.29

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 -51.1436 eV
Kinetic Energy 78.9831 eV
Coulomb (Steric+OrbInt) Energy -16.5341 eV
XC Energy -84.1082 eV
Solvation -17.4546 eV
Total Bonding Energy -90.2575 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000010018
Orthogonalized Fragments: 0.00005863073804
SCF: 0.00007421138525

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
11.57321815 -76.06787742 -49.41109726 91.44242935

Quadrupole moment

XX YY ZZ XY XZ YZ
221.66952221 51.44679751 56.07791966 -228.63243482 -252.75780122 6.96291261

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.772659 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.362 32.285 43.846 120.493
Internal Energy (kcal.mol-1): 0.889 0.889 23.896 25.674
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 33.445 39.406
G (kJ.mol-1 // kcal.mol-1) -8748.9 // -2091

QTAIM

Geometry in the CP search

Atom x y z
Ta -0.348906 6.031457 2.542519
Ta -0.966280 3.482034 5.086872
O 0.405712 2.096032 4.740812
O -0.259618 4.725894 1.251388
O -0.458545 5.192343 4.353869
O -1.833110 7.080797 2.249103
O -1.107787 3.650576 6.883190
O 1.167221 7.075185 2.463704
O -2.560401 2.963604 4.416936
H 0.271999 1.548560 3.943648

Total CPs

Type CP Number
3,-3 10
3,-1 9

CP type: (3,-3) Atom

CP # x y z rho
1 -0.348906 6.031457 2.542519 0.3882649E+07
2 -0.966280 3.482034 5.086872 0.3882649E+07
3 0.405712 2.096032 4.740812 0.3186316E+03
4 -0.259618 4.725894 1.251388 0.3190174E+03
5 -0.458545 5.192343 4.353869 0.3187669E+03
6 -1.833110 7.080797 2.249103 0.3190059E+03
7 -1.107787 3.650576 6.883190 0.3190793E+03
8 1.167221 7.075185 2.463704 0.3190043E+03
9 -2.560401 2.963604 4.416936 0.3190919E+03
10 0.271999 1.548560 3.943648 0.4704621E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
11 -1.143313 6.594568 2.382752 0.1860653E+00 0.7035591E+00 0.1831456E+01 0.5939571E+01 0.1133444E-01 0.2913782E+00 -0.4068665E+00 -0.1154884E+00
12 0.462902 6.591514 2.497579 0.1855174E+00 0.7012188E+00 0.1817481E+01 0.5930172E+01 0.1230501E-01 0.2901343E+00 -0.4049639E+00 -0.1148296E+00
13 -0.300877 5.333507 1.848439 0.1873814E+00 0.7088572E+00 0.1862684E+01 0.5964835E+01 0.1095598E-01 0.2943186E+00 -0.4114228E+00 -0.1171043E+00
14 -1.824705 3.204095 4.728643 0.2044972E+00 0.7594719E+00 0.2224588E+01 0.6440414E+01 0.1133334E-01 0.3303834E+00 -0.4708988E+00 -0.1405154E+00
15 0.300677 1.675570 4.125992 0.3364824E+00 -0.1681063E+01 0.6263997E+01 -0.6672672E+01 0.1673271E-02 0.1872054E+00 -0.7946765E+00 -0.6074711E+00
16 -0.255824 2.742176 4.881056 0.1278458E+00 0.5248937E+00 0.9024907E+00 0.4259440E+01 0.9005327E-01 0.1806387E+00 -0.2300539E+00 -0.4941524E-01
17 -0.412290 5.579527 3.496281 0.1178746E+00 0.5163518E+00 0.7965368E+00 0.3781826E+01 0.3255687E-02 0.1674233E+00 -0.2057587E+00 -0.3833537E-01
18 -1.044935 3.572548 6.052206 0.2021887E+00 0.7472749E+00 0.2148425E+01 0.6422845E+01 0.1458126E-01 0.3245304E+00 -0.4622421E+00 -0.1377117E+00
19 -0.699094 4.388681 4.687755 0.1432892E+00 0.6019495E+00 0.1162161E+01 0.4491682E+01 0.1469086E-01 0.2129818E+00 -0.2754762E+00 -0.6249444E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 13 1 4 1.838338 1.838368 22
2 17 1 5 1.999280 1.999477 23
3 11 1 6 1.841214 1.841246 22
4 12 1 8 1.842341 1.842374 22
5 16 2 3 1.980687 1.981948 23
6 19 2 5 1.928794 1.928939 23
7 18 2 7 1.809748 1.809812 23
8 14 2 9 1.805216 1.805267 22
9 15 3 10 0.976255 0.976365 17

Timing

Factor
Cpu 380.95
System 114.01
Elapsed 524.04


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