GENERAL INFO

Title: /AsTaW As01Ta01W04O19-2H-iso-96
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114769
Program: ADF 2019
Author: Buils, Jordi
Formula: H2AsO19TaW4
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 0.54
System 0.03
Elapsed 1.04

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.01
System 0.04
Elapsed 1.31

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.81
System 0.05
Elapsed 2.28

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.79
System 0.06
Elapsed 2.43

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.69
System 0.03
Elapsed 1.38

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -180.3513 eV
Kinetic Energy 200.6699 eV
Coulomb (Steric+OrbInt) Energy -41.8562 eV
XC Energy -189.8631 eV
Solvation -7.2643 eV
Total Bonding Energy -218.6650 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000030180
Orthogonalized Fragments: 0.00027404671021
SCF: 0.00020853511787

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
14.77315660 9.74862149 4.91796212 18.37030562

Quadrupole moment

XX YY ZZ XY XZ YZ
27.73714628 7.09713343 7.95527017 -65.97344393 -12.47051492 38.23629765

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.185440 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.358 38.542 130.217 216.118
Internal Energy (kcal.mol-1): 0.889 0.889 69.748 71.525
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 104.011 109.972
G (kJ.mol-1 // kcal.mol-1) -21065.8 // -5034.9

QTAIM

Geometry in the CP search

Atom x y z
O -2.648706 2.950761 1.310468
O 2.272503 1.097854 -0.262252
O 0.962181 -4.489288 0.128134
O -1.469772 -0.786846 1.899964
O 1.639047 3.872632 0.133185
O -3.612531 2.886433 -1.261514
O 3.626950 -0.797911 1.499348
O -1.241743 -2.522698 -0.294688
O 0.496954 -3.424014 -2.480239
O -0.839766 3.053330 -1.082079
O -2.858820 0.400626 -0.175413
O 1.029884 -1.126223 0.546931
O -3.788145 -2.195863 1.201404
O -3.669298 -1.898758 -1.522321
O 2.610123 -2.166563 -0.933142
O 1.556543 2.712865 -2.389619
O 0.936501 0.398042 2.889296
O 4.634185 -0.261291 -1.108673
O -0.282329 1.345955 0.534020
Ta 0.665334 -2.974757 -0.759375
W 1.001694 2.525687 -0.750540
W -2.788853 -1.524576 -0.061026
W -2.362879 2.227762 -0.243754
W 3.063453 -0.591049 -0.121008
As -0.017458 -0.095410 1.482511
H 5.421383 0.136493 -0.681798
H 1.823765 -0.027091 2.807677

Total CPs

Type CP Number
3,-3 27
3,-1 32
3,+1 6

CP type: (3,-3) Atom

CP # x y z rho
1 -2.648706 2.950761 1.310468 0.3193390E+03
2 2.272503 1.097854 -0.262252 0.3187871E+03
3 0.962181 -4.489288 0.128134 0.3191730E+03
4 -1.469772 -0.786846 1.899964 0.3193024E+03
5 1.639047 3.872632 0.133185 0.3193683E+03
6 -3.612531 2.886433 -1.261514 0.3193236E+03
7 3.626950 -0.797911 1.499348 0.3194058E+03
8 -1.241743 -2.522698 -0.294688 0.3187715E+03
9 0.496954 -3.424014 -2.480239 0.3191582E+03
10 -0.839766 3.053330 -1.082079 0.3189149E+03
11 -2.858820 0.400626 -0.175413 0.3187378E+03
12 1.029884 -1.126223 0.546931 0.3189414E+03
13 -3.788145 -2.195863 1.201404 0.3193075E+03
14 -3.669298 -1.898758 -1.522321 0.3192966E+03
15 2.610123 -2.166563 -0.933142 0.3190017E+03
16 1.556543 2.712865 -2.389619 0.3193465E+03
17 0.936501 0.398042 2.889296 0.3189319E+03
18 4.634185 -0.261291 -1.108673 0.3186832E+03
19 -0.282329 1.345955 0.534020 0.3189580E+03
20 0.665334 -2.974757 -0.759375 0.3882647E+07
21 1.001694 2.525687 -0.750540 0.4361415E+07
22 -2.788853 -1.524576 -0.061026 0.4361416E+07
23 -2.362879 2.227762 -0.243754 0.4361416E+07
24 3.063453 -0.591049 -0.121008 0.4361416E+07
25 -0.017458 -0.095410 1.482511 0.4276107E+05
26 5.421383 0.136493 -0.681798 0.4520194E+00
27 1.823765 -0.027091 2.807677 0.4522915E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 -1.292583 1.748779 0.165017 0.4714825E-01 0.1890274E+00 0.8806261E-01 0.2243181E+01 0.3949226E-01 0.4917218E-01 -0.5108751E-01 -0.1915327E-02
29 -3.038816 2.584955 -0.794144 0.2413503E+00 0.8924892E+00 0.3158823E+01 0.7223649E+01 0.1988150E-01 0.4173744E+00 -0.6116264E+00 -0.1942521E+00
30 -2.518939 2.620902 0.598607 0.2442130E+00 0.8657994E+00 0.3151079E+01 0.7594114E+01 0.4689207E-02 0.4182574E+00 -0.6200649E+00 -0.2018075E+00
33 -2.618428 1.250572 -0.204788 0.1536824E+00 0.6597312E+00 0.1381413E+01 0.4605603E+01 0.2221228E-01 0.2365577E+00 -0.3081826E+00 -0.7162490E-01
35 -1.541046 2.655144 -0.678749 0.1489013E+00 0.5762110E+00 0.1170795E+01 0.5002600E+01 0.5469118E-01 0.2161416E+00 -0.2882304E+00 -0.7208880E-01
37 -2.070127 -1.121228 0.921836 0.3998571E-01 0.1459328E+00 0.5352082E-01 0.2207844E+01 0.1325290E-01 0.3774700E-01 -0.3901080E-01 -0.1263804E-02
38 -0.724694 -0.431918 1.682513 0.2026257E+00 0.5453508E+00 0.1562099E+01 0.8832727E+01 0.1999425E-01 0.2915974E+00 -0.4468571E+00 -0.1552597E+00
39 0.453699 0.133221 2.151233 0.1604127E+00 0.3590811E+00 0.8311910E+00 0.9088355E+01 0.7741919E-01 0.1958242E+00 -0.3018782E+00 -0.1060539E+00
41 -0.137734 0.597742 1.023210 0.1663789E+00 0.4126415E+00 0.9728277E+00 0.8404995E+01 0.2762015E-01 0.2132840E+00 -0.3234076E+00 -0.1101236E+00
42 -0.342087 -2.727134 -0.513136 0.1104854E+00 0.5026222E+00 0.7371087E+00 0.3487756E+01 0.2088314E-01 0.1568130E+00 -0.1879705E+00 -0.3115746E-01
43 0.016280 2.788579 -0.909717 0.1421019E+00 0.5477133E+00 0.1058597E+01 0.4868477E+01 0.5297499E-01 0.2023910E+00 -0.2678536E+00 -0.6546263E-01
44 0.829365 -2.012279 -0.068141 0.5622648E-01 0.2516999E+00 0.1588002E+00 0.2259253E+01 0.9256172E-01 0.6564390E-01 -0.6836282E-01 -0.2718919E-02
45 0.825176 -3.793136 -0.283040 0.2188521E+00 0.7901443E+00 0.2516631E+01 0.6931458E+01 0.2038774E-01 0.3598929E+00 -0.5222497E+00 -0.1623568E+00
46 0.575601 -3.216800 -1.686626 0.2152394E+00 0.7964125E+00 0.2475994E+01 0.6688747E+01 0.2847953E-01 0.3546938E+00 -0.5102845E+00 -0.1555907E+00
47 1.663107 1.758344 -0.492145 0.1259297E+00 0.5426245E+00 0.9093667E+00 0.4017854E+01 0.1759779E-01 0.1812785E+00 -0.2269009E+00 -0.4562238E-01
48 1.348049 3.257489 -0.272572 0.2475899E+00 0.8744753E+00 0.3232073E+01 0.7692846E+01 0.1781847E-01 0.4260461E+00 -0.6334733E+00 -0.2074272E+00
49 2.432825 -0.282324 2.190162 0.9506532E-02 0.3582650E-01 0.2932963E-02 0.8205638E+00 0.2415392E+00 0.7195997E-02 -0.5435369E-02 0.1760628E-02
50 1.623597 0.065705 2.820785 0.3279645E+00 -0.1718769E+01 0.6121748E+01 -0.6253268E+01 0.1768669E-01 0.1613686E+00 -0.7524293E+00 -0.5910607E+00
51 1.998467 -0.841358 0.231489 0.7385694E-01 0.2959303E+00 0.2477540E+00 0.3027442E+01 0.7611952E-02 0.8665139E-01 -0.9932019E-01 -0.1266880E-01
52 1.680826 -2.537971 -0.840762 0.8872313E-01 0.3832931E+00 0.4320954E+00 0.3173051E+01 0.4354501E-01 0.1145575E+00 -0.1332918E+00 -0.1873425E-01
53 2.804444 -1.436381 -0.549208 0.1923282E+00 0.7126558E+00 0.1954768E+01 0.6196386E+01 0.4793908E-01 0.3027714E+00 -0.4273788E+00 -0.1246075E+00
54 3.367273 -0.704733 0.758942 0.2508899E+00 0.8912650E+00 0.3359195E+01 0.7716345E+01 0.1230200E-01 0.4350987E+00 -0.6473811E+00 -0.2122824E+00
55 3.912287 -0.404594 -0.620937 0.1644423E+00 0.6520249E+00 0.1499256E+01 0.5216406E+01 0.1225085E+00 0.2503886E+00 -0.3377710E+00 -0.8738237E-01
57 -1.957168 -2.052931 -0.187315 0.1724443E+00 0.7123648E+00 0.1701793E+01 0.5168035E+01 0.6316257E-02 0.2721244E+00 -0.3661576E+00 -0.9403320E-01
58 0.353189 1.886699 -0.072025 0.8062899E-01 0.3279567E+00 0.3094059E+00 0.3161904E+01 0.7253080E-01 0.9786644E-01 -0.1137437E+00 -0.1587726E-01
59 0.488594 -0.588032 1.030434 0.1679348E+00 0.4192587E+00 0.9985968E+00 0.8401669E+01 0.2914865E-01 0.2166462E+00 -0.3284776E+00 -0.1118315E+00
60 2.629818 0.306906 -0.201790 0.1652003E+00 0.6976853E+00 0.1576847E+01 0.4912528E+01 0.1795749E-01 0.2590891E+00 -0.3437570E+00 -0.8466783E-01
61 -3.265795 -1.727246 -0.850922 0.2380201E+00 0.8777806E+00 0.3058338E+01 0.7176565E+01 0.1628838E-01 0.4087738E+00 -0.5981025E+00 -0.1893287E+00
62 -3.330953 -1.888951 0.622604 0.2403217E+00 0.8502049E+00 0.3035997E+01 0.7529127E+01 0.1982098E-02 0.4084217E+00 -0.6042921E+00 -0.1958704E+00
63 -2.816779 -0.500194 -0.118122 0.1401595E+00 0.6045630E+00 0.1139907E+01 0.4310645E+01 0.1245267E-01 0.2093462E+00 -0.2675516E+00 -0.5820544E-01
64 1.300743 2.625218 -1.638904 0.2420798E+00 0.8963540E+00 0.3191327E+01 0.7228772E+01 0.3330086E-01 0.4193731E+00 -0.6146577E+00 -0.1952846E+00
65 5.245063 0.048571 -0.773607 0.3306751E+00 -0.1788421E+01 0.6413296E+01 -0.6092738E+01 0.1943759E-02 0.1559457E+00 -0.7589966E+00 -0.6030509E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -0.572859 -1.426363 0.531688 0.1119619E-01 0.4324698E-01 0.1624784E-02 0.8928423E+00 -0.1554568E+01 0.8816694E-02 -0.6821643E-02 0.1995051E-02
32 2.052815 -0.367339 1.755658 0.7663116E-02 0.3050524E-01 0.7591070E-03 0.6728440E+00 -0.1473290E+01 0.5939426E-02 -0.4252542E-02 0.1686884E-02
34 -1.530890 0.309848 0.598195 0.1075997E-01 0.4350356E-01 0.1466054E-02 0.8306927E+00 -0.1409657E+01 0.8756346E-02 -0.6636803E-02 0.2119543E-02
36 -0.879568 2.106760 -0.193641 0.3445365E-01 0.1404856E+00 0.2439512E-01 0.1789397E+01 -0.2601131E+01 0.3388863E-01 -0.3265585E-01 0.1232777E-02
40 1.096094 0.509328 0.395579 0.1308042E-01 0.5409455E-01 0.2398725E-02 0.9250440E+00 -0.1473481E+01 0.1110075E-01 -0.8677867E-02 0.2422886E-02
56 1.495801 -1.913595 -0.290816 0.3205962E-01 0.1375610E+00 0.1815645E-01 0.1620746E+01 -0.1699163E+01 0.3221648E-01 -0.3004271E-01 0.2173772E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 30 1 10 1.737823 1.737895 25
2 45 2 5 1.780336 1.780409 24
3 42 2 13 2.014258 2.014388 25
4 46 2 14 1.786492 1.786516 25
5 44 2 18 2.292686 2.294466 27
6 52 2 21 2.113191 2.113557 25
7 47 3 4 1.972838 1.973218 26
8 60 3 12 1.870280 1.870517 22
9 48 4 7 1.732469 1.732543 27
10 43 4 16 1.944041 1.944922 24
11 64 4 22 1.740538 1.740555 22
12 58 4 25 2.165774 2.167900 25
13 37 6 8 2.475824 2.479076 29
14 38 6 15 1.661795 1.661813 22
15 57 8 13 1.855908 1.855981 22
16 63 8 17 1.929865 1.930015 23
17 62 8 19 1.744403 1.744464 22
18 61 8 20 1.746591 1.746608 21
19 29 9 10 1.741067 1.741088 25
20 35 10 16 1.924637 1.925206 25
21 33 10 17 1.894480 1.894630 27
22 28 10 25 2.389813 2.391468 28
23 54 11 12 1.727968 1.728000 24
24 49 11 27 2.357407 2.406523 30
25 51 12 18 2.206345 2.208090 29
26 53 12 21 1.829566 1.829968 23
27 55 12 24 1.884522 1.885953 25
28 59 15 18 1.742071 1.742130 23
29 39 15 23 1.769909 1.770379 24
30 41 15 25 1.745659 1.745785 23
31 50 23 27 0.987237 0.987610 20
32 65 24 26 0.979865 0.980095 19

Timing

Factor
Cpu 56822.12
System 244.33
Elapsed 57482.53


Report data Creative Commons License
This HTML file Creative Commons License