GENERAL INFO

Title: /PTaW P00Ta01W02O11-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116074
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O11TaW2
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 0.35
System 0.02
Elapsed 0.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.03
Elapsed 1.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.03
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -95.1410 eV
Kinetic Energy 122.7133 eV
Coulomb (Steric+OrbInt) Energy -26.6901 eV
XC Energy -122.3108 eV
Solvation -15.5971 eV
Total Bonding Energy -137.0257 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000016907
Orthogonalized Fragments: 0.00011508072262
SCF: 0.00011508437806

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
-70.22400686 -39.09776524 -130.62145739 153.36887402

Quadrupole moment

XX YY ZZ XY XZ YZ
224.43107282 -215.75283100 -738.78376940 489.24864493 -382.71235243 -713.67971775

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.475121 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.630 34.856 62.912 143.399
Internal Energy (kcal.mol-1): 0.889 0.889 43.560 45.338
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 55.172 61.134
G (kJ.mol-1 // kcal.mol-1) -13207.7 // -3156.7

QTAIM

Geometry in the CP search

Atom x y z
W 3.712834 3.580192 7.247479
W 7.050821 3.892164 9.629475
Ta 4.809858 1.581629 9.650122
O 2.855837 3.155948 5.764526
O 8.764976 3.560300 9.352020
O 6.572892 2.240716 10.456591
O 3.749352 1.474041 11.111668
O 6.925402 5.055769 10.942754
O 2.725531 4.820602 8.010301
O 5.281679 3.472823 8.753238
O 7.028787 5.163622 8.024291
O 3.438396 1.937706 8.170524
O 5.169995 4.434940 6.296275
O 5.319174 -0.087616 9.158690
H 5.918453 4.705149 6.923584
H 7.940310 5.304613 7.704957

Total CPs

Type CP Number
3,-3 16
3,-1 18
3,+1 3

CP type: (3,-3) Atom

CP # x y z rho
1 3.712834 3.580192 7.247479 0.4361417E+07
2 7.050821 3.892164 9.629475 0.4361416E+07
3 4.809858 1.581629 9.650122 0.3882648E+07
4 2.855837 3.155948 5.764526 0.3192145E+03
5 8.764976 3.560300 9.352020 0.3192177E+03
6 6.572892 2.240716 10.456591 0.3189218E+03
7 3.749352 1.474041 11.111668 0.3190821E+03
8 6.925402 5.055769 10.942754 0.3192293E+03
9 2.725531 4.820602 8.010301 0.3192235E+03
10 5.281679 3.472823 8.753238 0.3187799E+03
11 7.028787 5.163622 8.024291 0.3186859E+03
12 3.438396 1.937706 8.170524 0.3189037E+03
13 5.169995 4.434940 6.296275 0.3187211E+03
14 5.319174 -0.087616 9.158690 0.3190742E+03
15 5.918453 4.705149 6.923584 0.4251567E+00
16 7.940310 5.304613 7.704957 0.4756131E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
17 3.253438 3.349839 6.446292 0.2262523E+00 0.8712783E+00 0.2849110E+01 0.6644229E+01 0.2347420E-01 0.3864202E+00 -0.5550209E+00 -0.1686007E+00
18 3.177762 4.251260 7.659416 0.2307008E+00 0.8226729E+00 0.2795617E+01 0.7268883E+01 0.3190723E-02 0.3862752E+00 -0.5668822E+00 -0.1806070E+00
19 5.057421 2.570373 9.184695 0.8743686E-01 0.3532487E+00 0.3733921E+00 0.3360136E+01 0.1250099E+00 0.1083316E+00 -0.1283510E+00 -0.2001943E-01
22 4.544805 3.530342 8.025108 0.7926523E-01 0.3229466E+00 0.2959161E+00 0.3120952E+01 0.2756679E-01 0.9582028E-01 -0.1109039E+00 -0.1508364E-01
23 6.983557 4.521757 10.340148 0.2309226E+00 0.8252498E+00 0.2801535E+01 0.7257804E+01 0.1482105E-01 0.3871042E+00 -0.5678959E+00 -0.1807917E+00
24 7.054833 4.552141 8.780529 0.1129316E+00 0.4168878E+00 0.6160227E+00 0.4361341E+01 0.1185919E+00 0.1452392E+00 -0.1862565E+00 -0.4101726E-01
25 6.279310 4.848840 7.271641 0.5460653E-01 0.1357377E+00 0.1322245E+00 0.3990129E+01 0.4436644E-01 0.4519008E-01 -0.5644572E-01 -0.1125565E-01
26 4.093032 1.781533 8.869913 0.1081157E+00 0.4385703E+00 0.6217366E+00 0.3855274E+01 0.4768771E-01 0.1435454E+00 -0.1774482E+00 -0.3390284E-01
27 4.239768 1.522940 10.435879 0.2027582E+00 0.7524879E+00 0.2178615E+01 0.6408324E+01 0.1679507E-01 0.3263391E+00 -0.4645562E+00 -0.1382171E+00
28 4.499434 4.032844 6.763487 0.1474466E+00 0.5376978E+00 0.1092388E+01 0.5273914E+01 0.1157986E+00 0.2077735E+00 -0.2811225E+00 -0.7334902E-01
29 7.731809 5.270802 7.780031 0.3397935E+00 -0.1701787E+01 0.6409721E+01 -0.6699873E+01 0.7585653E-02 0.1914420E+00 -0.8083306E+00 -0.6168886E+00
30 6.120783 3.677082 9.153802 0.1188596E+00 0.4653142E+00 0.7054207E+00 0.4255239E+01 0.8164334E-01 0.1600533E+00 -0.2037781E+00 -0.4372478E-01
32 5.737191 1.937633 10.069385 0.1085333E+00 0.4386132E+00 0.6216652E+00 0.3879742E+01 0.5457262E-01 0.1440066E+00 -0.1783599E+00 -0.3435332E-01
33 7.975868 3.712265 9.475072 0.2253810E+00 0.8435029E+00 0.2767595E+01 0.6819022E+01 0.2714884E-01 0.3802449E+00 -0.5496140E+00 -0.1693691E+00
34 5.751231 4.644063 6.786308 0.3031539E+00 -0.1508685E+01 0.5109031E+01 -0.6248656E+01 0.5084943E-02 0.1413547E+00 -0.6598806E+00 -0.5185259E+00
35 3.580121 2.706960 7.746791 0.1597077E+00 0.5941754E+00 0.1305136E+01 0.5452240E+01 0.6200051E-01 0.2340120E+00 -0.3194802E+00 -0.8546816E-01
36 5.083816 0.684849 9.385521 0.2006263E+00 0.7513387E+00 0.2145209E+01 0.6306049E+01 0.2011181E-01 0.3226389E+00 -0.4574431E+00 -0.1348042E+00
37 6.784618 3.011264 10.060349 0.1584029E+00 0.5976770E+00 0.1297476E+01 0.5346692E+01 0.6621070E-01 0.2327626E+00 -0.3161060E+00 -0.8334337E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
20 4.433114 2.586622 8.601982 0.3757362E-01 0.1487416E+00 0.2857811E-01 0.1952776E+01 -0.2998043E+01 0.3689274E-01 -0.3660006E-01 0.2926744E-03
21 5.740592 2.659323 9.591071 0.3940115E-01 0.1565546E+00 0.2624416E-01 0.2008146E+01 -0.1938775E+01 0.3919180E-01 -0.3924494E-01 -0.5313896E-04
31 5.860733 4.293938 7.773084 0.1549185E-01 0.7255289E-01 0.4694824E-02 0.9143885E+00 -0.1588747E+01 0.1485638E-01 -0.1157454E-01 0.3281844E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 17 1 4 1.764533 1.764559 21
2 18 1 9 1.759341 1.759385 21
3 22 1 10 2.177180 2.177758 25
4 35 1 12 1.903967 1.904292 23
5 28 1 13 1.938737 1.939560 23
6 33 2 5 1.767892 1.767949 23
7 37 2 6 1.907830 1.908146 23
8 23 2 8 1.759093 1.759113 21
9 30 2 10 2.018291 2.018705 24
10 24 2 11 2.047854 2.048333 25
11 32 3 6 2.047700 2.047880 24
12 27 3 7 1.808968 1.808996 23
13 19 3 10 2.145607 2.145667 25
14 26 3 12 2.048636 2.048913 25
15 36 3 14 1.813088 1.813102 22
16 25 11 15 1.629292 1.630320 21
17 29 11 16 0.976077 0.976165 16
18 34 13 15 1.013272 1.013369 16

Timing

Factor
Cpu 2514.86
System 197.00
Elapsed 2830.45


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