GENERAL INFO

Title: /PTaW P00Ta02W01O10-0H-iso-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116075
Program: ADF 2019
Author: Buils, Jordi
Formula: O10Ta2W
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: -4
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 1.34
System 0.03
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -76.8982 eV
Kinetic Energy 111.7518 eV
Coulomb (Steric+OrbInt) Energy -19.8365 eV
XC Energy -114.3931 eV
Solvation -25.7617 eV
Total Bonding Energy -125.1376 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000015080
Orthogonalized Fragments: 0.00007940980001
SCF: 0.00010781784178

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
-67.64570461 -85.24514861 -229.90411182 254.35915031

Quadrupole moment

XX YY ZZ XY XZ YZ
1046.49648461 -394.65000935 -898.03560235 706.37485397 -1139.80398891 -1752.87133858

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.758859 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.543 35.577 52.629 133.748
Internal Energy (kcal.mol-1): 0.889 0.889 25.040 26.817
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 42.419 48.380
G (kJ.mol-1 // kcal.mol-1) -12126.1 // -2898.2

QTAIM

Geometry in the CP search

Atom x y z
Ta 2.547587 1.940395 12.296615
Ta 3.960849 5.185156 11.118428
W 4.524443 8.481758 12.734264
O 3.223657 5.887177 9.627015
O 5.521384 4.409401 10.650145
O 3.870062 1.397727 13.454132
O 0.907839 1.703648 13.099533
O 4.331519 6.618301 12.438572
O 3.043554 9.347321 12.277584
O 5.874113 9.124608 11.776614
O 4.849978 8.767941 14.456713
O 2.755590 3.881658 11.849513
O 2.625821 0.922004 10.767066

Total CPs

Type CP Number
3,-3 13
3,-1 12

CP type: (3,-3) Atom

CP # x y z rho
1 2.547587 1.940395 12.296615 0.3882649E+07
2 3.960849 5.185156 11.118428 0.3882648E+07
3 4.524443 8.481758 12.734264 0.4361417E+07
4 3.223657 5.887177 9.627015 0.3190915E+03
5 5.521384 4.409401 10.650145 0.3190943E+03
6 3.870062 1.397727 13.454132 0.3190082E+03
7 0.907839 1.703648 13.099533 0.3190066E+03
8 4.331519 6.618301 12.438572 0.3187490E+03
9 3.043554 9.347321 12.277584 0.3191758E+03
10 5.874113 9.124608 11.776614 0.3191761E+03
11 4.849978 8.767941 14.456713 0.3191736E+03
12 2.755590 3.881658 11.849513 0.3187574E+03
13 2.625821 0.922004 10.767066 0.3190094E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
14 3.255395 1.646956 12.917174 0.1869786E+00 0.7061100E+00 0.1850637E+01 0.5966603E+01 0.1074273E-01 0.2932299E+00 -0.4099323E+00 -0.1167024E+00
15 4.799467 4.767783 10.864083 0.2050483E+00 0.7575617E+00 0.2225089E+01 0.6485677E+01 0.1273077E-01 0.3309811E+00 -0.4725718E+00 -0.1415907E+00
16 3.725676 8.950993 12.488331 0.2209502E+00 0.8094307E+00 0.2589786E+01 0.6874758E+01 0.8748441E-02 0.3667651E+00 -0.5311726E+00 -0.1644075E+00
17 2.665843 2.965156 12.057538 0.1162928E+00 0.5141585E+00 0.7835111E+00 0.3713391E+01 0.1182146E-01 0.1652461E+00 -0.2019525E+00 -0.3670644E-01
18 5.252867 8.830858 12.218078 0.2207551E+00 0.8085987E+00 0.2584067E+01 0.6871709E+01 0.9037078E-02 0.3662854E+00 -0.5304212E+00 -0.1641357E+00
19 1.669319 1.810532 12.727229 0.1861006E+00 0.7029628E+00 0.1829626E+01 0.5946487E+01 0.1283202E-01 0.2913338E+00 -0.4069269E+00 -0.1155931E+00
20 3.325955 4.483236 11.504626 0.1461126E+00 0.6162135E+00 0.1217767E+01 0.4532745E+01 0.1001798E-01 0.2190830E+00 -0.2841127E+00 -0.6502966E-01
21 4.156223 5.952483 11.809612 0.1211855E+00 0.5410589E+00 0.8672636E+00 0.3779664E+01 0.2852302E-02 0.1753857E+00 -0.2155067E+00 -0.4012096E-01
22 4.700319 8.638609 13.663832 0.2203474E+00 0.8049163E+00 0.2562932E+01 0.6881913E+01 0.1041900E-01 0.3649595E+00 -0.5286900E+00 -0.1637305E+00
23 2.589085 1.392133 11.478248 0.1870240E+00 0.7063493E+00 0.1851785E+01 0.5966995E+01 0.1098738E-01 0.2933408E+00 -0.4100943E+00 -0.1167535E+00
24 3.565904 5.561236 10.314797 0.2044375E+00 0.7548931E+00 0.2207687E+01 0.6476326E+01 0.1315650E-01 0.3295211E+00 -0.4703189E+00 -0.1407978E+00
25 4.419514 7.490687 12.567631 0.1553124E+00 0.6469203E+00 0.1361418E+01 0.4780124E+01 0.1281120E-01 0.2366684E+00 -0.3116066E+00 -0.7493827E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 14 1 6 1.839368 1.839399 22
2 19 1 7 1.841060 1.841097 22
3 17 1 12 2.002914 2.003058 25
4 23 1 13 1.839229 1.839263 22
5 24 2 4 1.805713 1.805768 22
6 15 2 5 1.804537 1.804592 23
7 21 2 8 1.983452 1.983669 23
8 20 2 12 1.919959 1.920124 23
9 25 3 8 1.896609 1.896728 23
10 16 3 9 1.775046 1.775084 22
11 18 3 10 1.775375 1.775414 23
12 22 3 11 1.776149 1.776195 23

Timing

Factor
Cpu 1699.44
System 166.19
Elapsed 1955.34


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