GENERAL INFO

Title: /Ta Ta03O10-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115919
Program: ADF 2019
Author: Buils, Jordi
Formula: HO10Ta3
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 0.33
System 0.02
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.20
System 0.05
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 -75.3616 eV
Kinetic Energy 112.7278 eV
Coulomb (Steric+OrbInt) Energy -21.0054 eV
XC Energy -118.5688 eV
Solvation -26.3544 eV
Total Bonding Energy -128.5625 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000014487
Orthogonalized Fragments: 0.00007264032176
SCF: 0.00010140500963

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
-84.97900393 -99.62123016 -226.43270876 261.56756719

Quadrupole moment

XX YY ZZ XY XZ YZ
783.34093014 -462.20599833 -1107.56707871 805.55167477 -1331.97591356 -1588.89260491

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.008444 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.535 35.616 56.308 137.459
Internal Energy (kcal.mol-1): 0.889 0.889 31.430 33.207
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 46.088 52.050
G (kJ.mol-1 // kcal.mol-1) -12434.5 // -2971.9

QTAIM

Geometry in the CP search

Atom x y z
Ta 6.870236 4.581353 11.299361
Ta 3.818503 6.399930 12.366438
Ta 0.579044 4.799214 11.719963
O 3.769354 8.199981 12.577789
O 3.852392 5.636674 14.004126
O 8.098118 4.911258 12.630315
O 6.195772 2.882674 11.503027
O 2.206298 5.823749 11.412568
O -0.372055 5.550806 13.052108
O 0.947750 2.905319 12.135107
O -0.408052 4.827752 10.208997
O 5.399134 5.932904 11.367344
O 7.701188 4.710572 9.660021
H 1.003182 2.669000 13.080518

Total CPs

Type CP Number
3,-3 14
3,-1 13

CP type: (3,-3) Atom

CP # x y z rho
1 6.870236 4.581353 11.299361 0.3882649E+07
2 3.818503 6.399930 12.366438 0.3882649E+07
3 0.579044 4.799214 11.719963 0.3882649E+07
4 3.769354 8.199981 12.577789 0.3190708E+03
5 3.852392 5.636674 14.004126 0.3190911E+03
6 8.098118 4.911258 12.630315 0.3190060E+03
7 6.195772 2.882674 11.503027 0.3190113E+03
8 2.206298 5.823749 11.412568 0.3187648E+03
9 -0.372055 5.550806 13.052108 0.3191033E+03
10 0.947750 2.905319 12.135107 0.3186346E+03
11 -0.408052 4.827752 10.208997 0.3190927E+03
12 5.399134 5.932904 11.367344 0.3187569E+03
13 7.701188 4.710572 9.660021 0.3190037E+03
14 1.003182 2.669000 13.080518 0.4699208E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
15 0.772656 3.804404 11.967057 0.1301587E+00 0.5335384E+00 0.9377207E+00 0.4317540E+01 0.9067150E-01 0.1849053E+00 -0.2364260E+00 -0.5152069E-01
16 0.046327 4.816015 10.908657 0.2047533E+00 0.7541338E+00 0.2202360E+01 0.6499543E+01 0.1511132E-01 0.3299192E+00 -0.4713049E+00 -0.1413857E+00
17 4.661664 6.144337 11.841931 0.1433964E+00 0.6057195E+00 0.1169919E+01 0.4469291E+01 0.1239003E-01 0.2137506E+00 -0.2760713E+00 -0.6232074E-01
18 3.837175 5.991552 13.247972 0.2035239E+00 0.7555079E+00 0.2199750E+01 0.6422930E+01 0.1062853E-01 0.3281086E+00 -0.4673401E+00 -0.1392316E+00
19 6.088863 5.291933 11.343387 0.1177743E+00 0.5181941E+00 0.8001790E+00 0.3763037E+01 0.8907006E-02 0.1676150E+00 -0.2056815E+00 -0.3806647E-01
20 7.317365 4.648443 10.421646 0.1854451E+00 0.7007153E+00 0.1815865E+01 0.5930580E+01 0.1259967E-01 0.2899379E+00 -0.4046970E+00 -0.1147591E+00
21 7.529883 4.756019 12.011818 0.1863333E+00 0.7041943E+00 0.1837619E+01 0.5948463E+01 0.1088984E-01 0.2919021E+00 -0.4077557E+00 -0.1158536E+00
22 1.446213 5.341420 11.565913 0.1358103E+00 0.5793913E+00 0.1055147E+01 0.4267718E+01 0.1204792E-01 0.1995935E+00 -0.2543392E+00 -0.5474567E-01
23 3.792531 7.367035 12.482321 0.2005155E+00 0.7428121E+00 0.2117884E+01 0.6372562E+01 0.1209385E-01 0.3210360E+00 -0.4563690E+00 -0.1353330E+00
24 6.511221 3.669709 11.408255 0.1871185E+00 0.7069858E+00 0.1854715E+01 0.5966646E+01 0.1093021E-01 0.2935949E+00 -0.4104433E+00 -0.1168484E+00
25 2.958376 6.091665 11.869710 0.1309379E+00 0.5637973E+00 0.9841396E+00 0.4126664E+01 0.1919271E-02 0.1909080E+00 -0.2408666E+00 -0.4995863E-01
26 0.065632 5.204481 12.434937 0.2067480E+00 0.7651266E+00 0.2271336E+01 0.6510513E+01 0.1209096E-01 0.3350781E+00 -0.4788745E+00 -0.1437964E+00
27 0.990164 2.725558 12.864607 0.3365849E+00 -0.1690822E+01 0.6296041E+01 -0.6637526E+01 0.1763288E-02 0.1858161E+00 -0.7943377E+00 -0.6085216E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 21 1 6 1.840644 1.840676 22
2 24 1 7 1.838992 1.839023 23
3 19 1 12 1.998863 1.999028 23
4 20 1 13 1.842448 1.842482 23
5 23 2 4 1.813082 1.813132 23
6 18 2 5 1.807133 1.807174 23
7 25 2 8 1.959862 1.960037 23
8 17 2 12 1.927356 1.927504 23
9 22 3 8 1.947336 1.947482 23
10 26 3 9 1.801136 1.801189 23
11 15 3 10 1.973607 1.974877 23
12 16 3 11 1.805046 1.805109 22
13 27 10 14 0.976074 0.976189 18

Timing

Factor
Cpu 1088.49
System 244.48
Elapsed 1409.12


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