GENERAL INFO

Title: /PTaW P00Ta01W01O07-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116073
Program: ADF 2019
Author: Buils, Jordi
Formula: HO7TaW
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 0.37
System 0.00
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.05
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.03
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -56.4170 eV
Kinetic Energy 78.2523 eV
Coulomb (Steric+OrbInt) Energy -24.3353 eV
XC Energy -76.9472 eV
Solvation -8.0139 eV
Total Bonding Energy -87.4612 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000010637
Orthogonalized Fragments: 0.00006944237530
SCF: 0.00008586022599

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
0.93028593 -41.27552327 9.88026791 42.45178379

Quadrupole moment

XX YY ZZ XY XZ YZ
59.97296459 -23.23097395 16.71515846 -137.00711897 52.67125451 77.03415438

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.797379 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.381 32.341 31.053 107.774
Internal Energy (kcal.mol-1): 0.889 0.889 23.220 24.997
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 28.754 34.716
G (kJ.mol-1 // kcal.mol-1) -8466.1 // -2023.4

QTAIM

Geometry in the CP search

Atom x y z
W -1.151601 3.043701 -0.560454
O -2.251867 4.329361 -0.031473
O -1.795536 2.319915 -2.048406
O 0.593252 3.719647 -0.888323
O 2.385849 5.614441 -2.505862
O 3.599524 4.555266 0.057518
O 1.288020 6.599191 0.010397
O -1.083636 1.794959 0.699507
Ta 1.943416 5.152317 -0.824093
H 3.676978 4.764700 1.008289

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 -1.151601 3.043701 -0.560454 0.4361417E+07
2 -2.251867 4.329361 -0.031473 0.3191829E+03
3 -1.795536 2.319915 -2.048406 0.3191747E+03
4 0.593252 3.719647 -0.888323 0.3187331E+03
5 2.385849 5.614441 -2.505862 0.3191082E+03
6 3.599524 4.555266 0.057518 0.3186423E+03
7 1.288020 6.599191 0.010397 0.3191227E+03
8 -1.083636 1.794959 0.699507 0.3191758E+03
9 1.943416 5.152317 -0.824093 0.3882648E+07
10 3.676978 4.764700 1.008289 0.4689077E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
11 2.810239 4.848345 -0.334280 0.1320165E+00 0.5377548E+00 0.9613405E+00 0.4386073E+01 0.9375306E-01 0.1879021E+00 -0.2413656E+00 -0.5346343E-01
12 3.656892 4.717842 0.790783 0.3360578E+00 -0.1692554E+01 0.6287862E+01 -0.6613440E+01 0.1977361E-02 0.1843078E+00 -0.7917540E+00 -0.6074462E+00
13 -0.224785 3.411661 -0.731565 0.1533580E+00 0.6461377E+00 0.1342083E+01 0.4685962E+01 0.8894163E-02 0.2338470E+00 -0.3061596E+00 -0.7231256E-01
14 2.180715 5.403644 -1.728502 0.2079265E+00 0.7635476E+00 0.2274703E+01 0.6586075E+01 0.1582737E-01 0.3367905E+00 -0.4826941E+00 -0.1459036E+00
15 -1.747516 3.736565 -0.274617 0.2221035E+00 0.8137945E+00 0.2622297E+01 0.6897486E+01 0.9119229E-02 0.3695131E+00 -0.5355776E+00 -0.1660645E+00
16 -1.501222 2.652256 -1.362737 0.2207443E+00 0.8063851E+00 0.2574921E+01 0.6890007E+01 0.9946724E-02 0.3658975E+00 -0.5301987E+00 -0.1643012E+00
17 1.220551 4.397981 -0.853548 0.1251699E+00 0.5618052E+00 0.9365172E+00 0.3841733E+01 0.5500031E-02 0.1835636E+00 -0.2266759E+00 -0.4311231E-01
18 1.590811 5.932784 -0.377124 0.2105427E+00 0.7759408E+00 0.2357286E+01 0.6617361E+01 0.1357864E-01 0.3432685E+00 -0.4925518E+00 -0.1492833E+00
19 -1.117202 2.369081 0.119646 0.2208785E+00 0.8072991E+00 0.2580587E+01 0.6889182E+01 0.9785185E-02 0.3662844E+00 -0.5307441E+00 -0.1644597E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 15 1 2 1.772943 1.772990 23
2 16 1 3 1.775534 1.775582 22
3 13 1 4 1.899714 1.899821 23
4 19 1 8 1.775240 1.775288 23
5 17 4 9 1.969674 1.969834 23
6 14 5 9 1.799348 1.799412 22
7 11 6 9 1.968858 1.970068 23
8 12 6 10 0.976641 0.976759 19
9 18 7 9 1.794257 1.794315 23

Timing

Factor
Cpu 509.07
System 66.80
Elapsed 605.40


Report data Creative Commons License
This HTML file Creative Commons License