GENERAL INFO

Title: /PTaW P00Ta02W01O09-0H-iso-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116036
Program: ADF 2019
Author: Buils, Jordi
Formula: O9Ta2W
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 1.32
System 0.04
Elapsed 1.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.03
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

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -78.1415 eV
Kinetic Energy 98.1067 eV
Coulomb (Steric+OrbInt) Energy -27.9096 eV
XC Energy -95.5504 eV
Solvation -7.4248 eV
Total Bonding Energy -110.9195 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000014018
Orthogonalized Fragments: 0.00011346480053
SCF: 0.00011589554668

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
9.02924260 -7.80688615 5.49869947 13.14193247

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.79961944 9.02848111 -5.63672013 3.85001962 0.73776694 20.94959982

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.725444 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.475 34.661 55.885 136.021
Internal Energy (kcal.mol-1): 0.889 0.889 24.802 26.580
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 43.181 49.143
G (kJ.mol-1 // kcal.mol-1) -10758.1 // -2571.2

QTAIM

Geometry in the CP search

Atom x y z
O -2.517359 -0.761820 -1.033046
O -0.904327 1.850848 -0.232794
O 0.529061 -0.857959 -1.056287
O -1.064055 -3.227385 -0.283697
O 1.766795 1.938414 -1.745184
O 1.793574 1.108579 1.036402
O -3.584743 2.108839 -1.708989
O -3.624149 1.282054 1.073979
O -1.059160 -2.430620 -2.993991
Ta -2.710803 1.159334 -0.463974
Ta 0.852110 1.045558 -0.488119
W -1.028843 -1.841843 -1.348499

Total CPs

Type CP Number
3,-3 12
3,+1 1
3,-1 12

CP type: (3,-3) Atom

CP # x y z rho
1 -2.517359 -0.761820 -1.033046 0.3188337E+03
2 -0.904327 1.850848 -0.232794 0.3187956E+03
3 0.529061 -0.857959 -1.056287 0.3188333E+03
4 -1.064055 -3.227385 -0.283697 0.3192908E+03
5 1.766795 1.938414 -1.745184 0.3191324E+03
6 1.793574 1.108579 1.036402 0.3191320E+03
7 -3.584743 2.108839 -1.708989 0.3191320E+03
8 -3.624149 1.282054 1.073979 0.3191321E+03
9 -1.059160 -2.430620 -2.993991 0.3192910E+03
10 -2.710803 1.159334 -0.463974 0.3882647E+07
11 0.852110 1.045558 -0.488119 0.3882647E+07
12 -1.028843 -1.841843 -1.348499 0.4361416E+07

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
13 -0.962182 0.130532 -0.760479 0.8455259E-02 0.2435782E-01 0.4661521E-03 0.9927800E+00 -0.1398624E+01 0.5067217E-02 -0.4044981E-02 0.1022237E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
14 -2.593683 0.144256 -0.764559 0.1118683E+00 0.5040017E+00 0.7340003E+00 0.3551072E+01 0.2848802E-01 0.1585731E+00 -0.1911457E+00 -0.3257262E-01
15 -1.746973 1.518668 -0.343964 0.1346461E+00 0.5810757E+00 0.1040631E+01 0.4194723E+01 0.1552607E-01 0.1984064E+00 -0.2515439E+00 -0.5313750E-01
16 -0.085613 1.465578 -0.355242 0.1343221E+00 0.5796597E+00 0.1034922E+01 0.4188119E+01 0.1559955E-01 0.1977635E+00 -0.2506120E+00 -0.5284852E-01
17 -0.201490 -1.308003 -1.189955 0.1692985E+00 0.6894723E+00 0.1601481E+01 0.5178270E+01 0.1686528E-01 0.2636734E+00 -0.3549788E+00 -0.9130537E-01
18 -1.818563 -1.256976 -1.177667 0.1691815E+00 0.6889189E+00 0.1598619E+01 0.5176466E+01 0.1686921E-01 0.2634100E+00 -0.3545903E+00 -0.9118030E-01
19 1.360808 1.081573 0.331769 0.2117627E+00 0.7736961E+00 0.2354943E+01 0.6700776E+01 0.1678092E-01 0.3449645E+00 -0.4965050E+00 -0.1515405E+00
20 1.346421 1.527523 -1.163059 0.2118241E+00 0.7739941E+00 0.2356911E+01 0.6701434E+01 0.1682895E-01 0.3451186E+00 -0.4967387E+00 -0.1516201E+00
21 -3.204243 1.227609 0.363171 0.2117509E+00 0.7736030E+00 0.2354579E+01 0.6700963E+01 0.1675721E-01 0.3449291E+00 -0.4964573E+00 -0.1515283E+00
22 -1.047967 -2.593596 -0.773388 0.2377119E+00 0.8521540E+00 0.2980682E+01 0.7376438E+01 0.1030590E-01 0.4039366E+00 -0.5948346E+00 -0.1908980E+00
23 -1.045323 -2.162713 -2.239081 0.2376394E+00 0.8518336E+00 0.2978312E+01 0.7375458E+01 0.1029355E-01 0.4037499E+00 -0.5945414E+00 -0.1907915E+00
24 0.666553 0.040697 -0.787980 0.1119728E+00 0.5045403E+00 0.7356577E+00 0.3552804E+01 0.2843263E-01 0.1587789E+00 -0.1914228E+00 -0.3264384E-01
25 -3.183044 1.671901 -1.132377 0.2116289E+00 0.7733599E+00 0.2352081E+01 0.6696633E+01 0.1681849E-01 0.3446811E+00 -0.4960223E+00 -0.1513412E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 14 1 3 2.012982 2.013325 24
2 18 1 4 1.865915 1.866046 23
3 15 2 3 1.948074 1.948207 23
4 16 2 6 1.949039 1.949172 23
5 25 3 10 1.793152 1.793210 22
6 21 3 11 1.792920 1.792977 23
7 17 4 5 1.865605 1.865732 22
8 22 4 7 1.747790 1.747824 21
9 23 4 12 1.747919 1.747953 21
10 24 5 6 2.012599 2.012939 24
11 20 6 8 1.792778 1.792833 23
12 19 6 9 1.792900 1.792956 23

Timing

Factor
Cpu 890.62
System 97.26
Elapsed 1034.14


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