GENERAL INFO

Title: /AsW As01W03O13-3H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115348
Program: ADF 2019
Author: Buils, Jordi
Formula: H3AsO13W3
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: 0
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 0.01
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.63
System 0.02
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.19
System 0.03
Elapsed 1.26

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -127.4672 eV
Kinetic Energy 132.1765 eV
Coulomb (Steric+OrbInt) Energy -24.6267 eV
XC Energy -122.5734 eV
Solvation -1.5153 eV
Total Bonding Energy -144.0061 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000020591
Orthogonalized Fragments: 0.00018896301984
SCF: 0.00015584773396

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
-1.96585596 1.34854518 10.45360508 10.72198782

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.44546907 -4.64449574 -5.67825021 -10.76780107 -3.87794122 25.21327014

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.962997 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.054 35.676 85.157 166.887
Internal Energy (kcal.mol-1): 0.889 0.889 58.034 59.811
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 68.616 74.578
G (kJ.mol-1 // kcal.mol-1) -13849.9 // -3310.2

QTAIM

Geometry in the CP search

Atom x y z
O -1.800407 0.181118 -1.444112
O 1.096754 1.454042 -1.590471
O 0.789317 -1.720171 -1.575167
O -1.611686 -2.439463 0.187790
O 3.056210 -0.351422 -2.730829
O 3.015592 -0.330261 0.016883
O -1.286772 2.838564 -2.410765
O -0.998511 2.600172 0.324673
O -1.812999 -2.481857 -2.548560
O 0.098787 -0.065683 0.345199
O 1.323597 -0.846540 2.725699
O -1.494706 -0.448585 2.624320
O 0.326389 1.763294 2.491952
W -0.741872 1.751375 -1.188926
W -1.099039 -1.608180 -1.240137
W 1.992396 -0.240387 -1.374897
As 0.050775 0.110704 2.027909
H -0.154572 2.297174 1.775862
H 1.013140 -1.199479 3.592147
H -1.762391 0.130304 3.376385

Total CPs

Type CP Number
3,-3 20
3,+1 5
3,-1 24

CP type: (3,-3) Atom

CP # x y z rho
1 -1.800407 0.181118 -1.444112 0.3189206E+03
2 1.096754 1.454042 -1.590471 0.3189139E+03
3 0.789317 -1.720171 -1.575167 0.3189069E+03
4 -1.611686 -2.439463 0.187790 0.3193934E+03
5 3.056210 -0.351422 -2.730829 0.3193952E+03
6 3.015592 -0.330261 0.016883 0.3193945E+03
7 -1.286772 2.838564 -2.410765 0.3194116E+03
8 -0.998511 2.600172 0.324673 0.3192694E+03
9 -1.812999 -2.481857 -2.548560 0.3193920E+03
10 0.098787 -0.065683 0.345199 0.3190261E+03
11 1.323597 -0.846540 2.725699 0.3189535E+03
12 -1.494706 -0.448585 2.624320 0.3189759E+03
13 0.326389 1.763294 2.491952 0.3190218E+03
14 -0.741872 1.751375 -1.188926 0.4361415E+07
15 -1.099039 -1.608180 -1.240137 0.4361414E+07
16 1.992396 -0.240387 -1.374897 0.4361414E+07
17 0.050775 0.110704 2.027909 0.4276087E+05
18 -0.154572 2.297174 1.775862 0.4211906E+00
19 1.013140 -1.199479 3.592147 0.4480452E+00
20 -1.762391 0.130304 3.376385 0.4482911E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
21 -1.297491 -1.234787 1.253955 0.5079709E-02 0.2200375E-01 0.5601579E-03 0.4700902E+00 -0.2811088E+01 0.4098282E-02 -0.2695625E-02 0.1402657E-02
23 -0.786762 -0.075702 -0.585457 0.2561182E-01 0.1000679E+00 0.1406488E-01 0.1532447E+01 -0.7254661E+01 0.2306752E-01 -0.2111807E-01 0.1949459E-02
29 -0.339363 1.378591 0.939047 0.1242924E-01 0.4845463E-01 0.1982158E-02 0.9484599E+00 -0.1516512E+01 0.9990658E-02 -0.7867658E-02 0.2122999E-02
33 0.587166 -0.718395 -0.651274 0.2434801E-01 0.9434940E-01 0.1203187E-01 0.1493871E+01 -0.4684136E+01 0.2159764E-01 -0.1960793E-01 0.1989708E-02
40 0.705479 0.505290 -0.657806 0.2396826E-01 0.9065469E-01 0.1096984E-01 0.1514550E+01 -0.4038680E+01 0.2082999E-01 -0.1899631E-01 0.1833680E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
22 -1.457800 -0.650895 -1.338230 0.1433429E+00 0.5775185E+00 0.1106050E+01 0.4684621E+01 0.2996004E-01 0.2089804E+00 -0.2735811E+00 -0.6460076E-01
24 -1.448456 -1.333563 1.342582 0.5117492E-02 0.2234087E-01 0.7510489E-03 0.4687504E+00 0.1397649E+01 0.4159825E-02 -0.2734431E-02 0.1425394E-02
25 -0.485392 -0.809603 -0.406966 0.3540827E-01 0.1375515E+00 0.4195292E-01 0.1912738E+01 0.4800633E-01 0.3388776E-01 -0.3338763E-01 0.5001238E-03
26 0.073443 0.025445 1.214082 0.1875261E+00 0.4976603E+00 0.1343789E+01 0.8507129E+01 0.4768771E-02 0.2593459E+00 -0.3942767E+00 -0.1349308E+00
27 -0.691455 -0.145782 2.327930 0.1683200E+00 0.3881177E+00 0.9481995E+00 0.9110507E+01 0.8790501E-01 0.2120175E+00 -0.3270055E+00 -0.1149881E+00
28 -0.312057 0.818805 -0.381507 0.3616432E-01 0.1364094E+00 0.4189720E-01 0.1997880E+01 0.3485671E-01 0.3409030E-01 -0.3407825E-01 0.1205194E-04
30 0.175800 0.910193 2.241831 0.1729596E+00 0.3960786E+00 0.9991757E+00 0.9341279E+01 0.7757837E-01 0.2201748E+00 -0.3413300E+00 -0.1211551E+00
31 1.503145 0.654523 -1.478352 0.1443840E+00 0.5856011E+00 0.1132995E+01 0.4676019E+01 0.2682763E-01 0.2116953E+00 -0.2769902E+00 -0.6529498E-01
32 -0.091997 -1.653023 -1.408797 0.1473264E+00 0.5948541E+00 0.1176399E+01 0.4760697E+01 0.2965649E-01 0.2171390E+00 -0.2855645E+00 -0.6842549E-01
34 0.651665 -0.352981 2.377968 0.1718759E+00 0.4025951E+00 0.1018930E+01 0.9094310E+01 0.7571013E-01 0.2196543E+00 -0.3386599E+00 -0.1190056E+00
35 1.014975 -0.144829 -0.474656 0.3163951E-01 0.1216786E+00 0.3135913E-01 0.1792456E+01 0.6403400E-01 0.2936742E-01 -0.2831518E-01 0.1052234E-02
36 -1.378024 -2.060498 -0.465652 0.2498647E+00 0.8794574E+00 0.3289550E+01 0.7766760E+01 0.6375393E-02 0.4311818E+00 -0.6424993E+00 -0.2113175E+00
37 -1.486971 -2.083188 -1.948018 0.2503842E+00 0.9033039E+00 0.3349808E+01 0.7587946E+01 0.2098595E-01 0.4361432E+00 -0.6464604E+00 -0.2103172E+00
38 -1.697776 0.005920 3.209702 0.3273765E+00 -0.1766838E+01 0.6284927E+01 -0.6064975E+01 0.1594189E-01 0.1520198E+00 -0.7457491E+00 -0.5937293E+00
39 0.237129 1.578449 -1.393166 0.1536568E+00 0.6164313E+00 0.1286760E+01 0.4927746E+01 0.2960055E-01 0.2293059E+00 -0.3045040E+00 -0.7519808E-01
41 2.571140 -0.300831 -2.108707 0.2509343E+00 0.8995194E+00 0.3350500E+01 0.7647789E+01 0.2001005E-01 0.4365588E+00 -0.6482378E+00 -0.2116790E+00
42 2.549120 -0.289411 -0.620128 0.2500054E+00 0.8803044E+00 0.3294529E+01 0.7766570E+01 0.6786969E-02 0.4315901E+00 -0.6431042E+00 -0.2115140E+00
43 -1.293579 0.905867 -1.315391 0.1519286E+00 0.6064570E+00 0.1245073E+01 0.4915252E+01 0.3393152E-01 0.2252799E+00 -0.2989455E+00 -0.7366562E-01
44 -0.431371 2.353437 1.279829 0.4359721E-01 0.1227856E+00 0.8066407E-01 0.3030843E+01 0.2943617E-01 0.3597026E-01 -0.4124413E-01 -0.5273863E-02
45 -0.877381 2.208646 -0.368020 0.2335742E+00 0.8421794E+00 0.2894633E+01 0.7248529E+01 0.1983932E-01 0.3947200E+00 -0.5788951E+00 -0.1841751E+00
46 -1.037838 2.341968 -1.850226 0.2530127E+00 0.9116446E+00 0.3420460E+01 0.7650531E+01 0.1578179E-01 0.4425477E+00 -0.6571842E+00 -0.2146365E+00
47 1.340380 -1.019482 -1.471309 0.1486780E+00 0.6008641E+00 0.1200353E+01 0.4785360E+01 0.3052700E-01 0.2199503E+00 -0.2896846E+00 -0.6973430E-01
48 1.075828 -1.118595 3.400351 0.3276640E+00 -0.1776125E+01 0.6314142E+01 -0.6042096E+01 0.1582754E-01 0.1511257E+00 -0.7462826E+00 -0.5951569E+00
49 -0.050378 2.175143 1.931218 0.3023991E+00 -0.1547110E+01 0.5172746E+01 -0.6068196E+01 0.1477507E-01 0.1333219E+00 -0.6534213E+00 -0.5200993E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 43 1 3 1.910844 1.911326 23
2 22 1 4 1.932644 1.933173 23
3 39 2 3 1.905306 1.905761 23
4 31 2 6 1.928662 1.929160 23
5 46 3 10 1.723887 1.723915 21
6 45 3 11 1.754224 1.754316 21
7 28 3 13 2.522290 2.523580 29
8 32 4 5 1.921113 1.921584 23
9 36 4 7 1.729975 1.730033 21
10 37 4 12 1.727722 1.727771 21
11 25 4 13 2.515427 2.516991 29
12 47 5 6 1.917620 1.918086 23
13 41 6 8 1.727014 1.727069 21
14 42 6 9 1.729757 1.729815 21
15 35 6 13 2.564178 2.565807 29
16 24 7 16 3.148644 3.170446 35
17 44 11 18 1.705870 1.717020 23
18 26 13 14 1.692610 1.692612 20
19 34 14 15 1.738766 1.739262 21
20 27 14 16 1.748434 1.748904 21
21 30 14 17 1.738492 1.738740 21
22 48 15 19 0.985739 0.986230 17
23 38 16 20 0.986087 0.986562 17
24 49 17 18 1.014463 1.014709 17

Timing

Factor
Cpu 2159.13
System 319.77
Elapsed 2593.11


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