GENERAL INFO

Title: /AsW As01W05O19-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115344
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsO19W5
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 0.33
System 0.01
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.64
System 0.02
Elapsed 0.69

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.18
System 0.04
Elapsed 1.27

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -183.0771 eV
Kinetic Energy 200.1984 eV
Coulomb (Steric+OrbInt) Energy -40.3880 eV
XC Energy -186.0407 eV
Solvation -5.8755 eV
Total Bonding Energy -215.1829 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000030790
Orthogonalized Fragments: 0.00029132422861
SCF: 0.00021756995206

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
3.27958488 -0.66368408 3.31834501 4.71249054

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.48352614 2.50686229 6.03223258 -11.96547655 0.51690233 41.44900269

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.987536 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.363 38.353 116.686 202.401
Internal Energy (kcal.mol-1): 0.889 0.889 63.439 65.217
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 98.701 104.662
G (kJ.mol-1 // kcal.mol-1) -20739.1 // -4956.8

QTAIM

Geometry in the CP search

Atom x y z
O -3.045894 2.736416 1.285001
O 2.858214 1.436356 -0.330300
O 1.087058 -3.946929 -0.233253
O -1.619836 0.199142 1.289083
O 1.458634 3.949095 -0.648243
O -3.518703 2.813339 -1.420894
O 3.087130 -0.694217 1.754667
O -1.043746 -2.198825 -0.042182
O 0.327356 -2.548017 -2.532685
O -0.865131 2.174282 -0.697188
O -3.518988 0.205631 -0.353184
O 0.828969 -0.366300 -0.043804
O -3.463264 -2.046490 1.670840
O -3.647123 -2.471879 -1.035128
O 2.602952 -1.761636 -1.012175
O 1.174971 1.852936 -2.435621
O 0.600430 -0.699321 2.781877
O 5.017085 -0.428374 -0.253409
O 0.747899 1.826037 1.387468
W 0.709917 -2.368652 -0.852318
W 1.100251 2.259162 -0.741834
W -2.807280 -1.517886 0.152805
W -2.658581 1.919287 -0.200501
W 3.306974 -0.354078 0.036359
As 0.066375 0.265781 1.427240
H 1.598495 -0.775671 2.620865

Total CPs

Type CP Number
3,-3 26
3,-1 32
3,+1 7

CP type: (3,-3) Atom

CP # x y z rho
1 -3.045894 2.736416 1.285001 0.3193361E+03
2 2.858214 1.436356 -0.330300 0.3188883E+03
3 1.087058 -3.946929 -0.233253 0.3193639E+03
4 -1.619836 0.199142 1.289083 0.3191597E+03
5 1.458634 3.949095 -0.648243 0.3193780E+03
6 -3.518703 2.813339 -1.420894 0.3193265E+03
7 3.087130 -0.694217 1.754667 0.3192262E+03
8 -1.043746 -2.198825 -0.042182 0.3187502E+03
9 0.327356 -2.548017 -2.532685 0.3193792E+03
10 -0.865131 2.174282 -0.697188 0.3187561E+03
11 -3.518988 0.205631 -0.353184 0.3188909E+03
12 0.828969 -0.366300 -0.043804 0.3190348E+03
13 -3.463264 -2.046490 1.670840 0.3193516E+03
14 -3.647123 -2.471879 -1.035128 0.3193352E+03
15 2.602952 -1.761636 -1.012175 0.3189433E+03
16 1.174971 1.852936 -2.435621 0.3193437E+03
17 0.600430 -0.699321 2.781877 0.3190026E+03
18 5.017085 -0.428374 -0.253409 0.3193435E+03
19 0.747899 1.826037 1.387468 0.3191921E+03
20 0.709917 -2.368652 -0.852318 0.4361415E+07
21 1.100251 2.259162 -0.741834 0.4361415E+07
22 -2.807280 -1.517886 0.152805 0.4361416E+07
23 -2.658581 1.919287 -0.200501 0.4361416E+07
24 3.306974 -0.354078 0.036359 0.4361416E+07
25 0.066375 0.265781 1.427240 0.4276105E+05
26 1.598495 -0.775671 2.620865 0.4232065E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -0.222757 -2.266755 -0.425548 0.1375428E+00 0.5897153E+00 0.1087913E+01 0.4282529E+01 0.1925019E-01 0.2035139E+00 -0.2595990E+00 -0.5608510E-01
29 -2.088465 1.033984 0.551034 0.3761913E-01 0.1407738E+00 0.4679667E-01 0.2067470E+01 0.7280307E-01 0.3558920E-01 -0.3598495E-01 -0.3957484E-03
32 2.027274 -0.356799 0.013607 0.4020337E-01 0.1551207E+00 0.5512750E-01 0.2095950E+01 0.1054615E+00 0.3940032E-01 -0.4002048E-01 -0.6201594E-03
33 1.377864 -0.755807 2.652556 0.3036291E+00 -0.1545856E+01 0.5179732E+01 -0.6114342E+01 0.1410645E-01 0.1361862E+00 -0.6588365E+00 -0.5226503E+00
34 2.916917 -1.101452 -0.516494 0.1623462E+00 0.6256770E+00 0.1401898E+01 0.5321081E+01 0.5242253E-01 0.2429994E+00 -0.3295796E+00 -0.8658018E-01
35 2.074703 -0.732861 2.293158 0.4218315E-01 0.1192384E+00 0.7384299E-01 0.2954123E+01 0.3598322E-01 0.3454994E-01 -0.3929028E-01 -0.4740340E-02
36 -3.103017 1.000514 -0.269838 0.1477982E+00 0.5850290E+00 0.1172372E+01 0.4866510E+01 0.3835610E-01 0.2161319E+00 -0.2860065E+00 -0.6987463E-01
37 -0.748936 0.229654 1.357101 0.1888877E+00 0.4891724E+00 0.1323956E+01 0.8759731E+01 0.1548060E-01 0.2600712E+00 -0.3978493E+00 -0.1377781E+00
40 0.502764 -2.467133 -1.764570 0.2474491E+00 0.8797611E+00 0.3245667E+01 0.7639381E+01 0.2370386E-01 0.4266614E+00 -0.6333826E+00 -0.2067212E+00
41 -2.869294 2.363082 0.604573 0.2435369E+00 0.8667101E+00 0.3143275E+01 0.7551162E+01 0.3937482E-02 0.4171462E+00 -0.6176149E+00 -0.2004687E+00
42 -3.124948 2.403873 -0.860035 0.2420136E+00 0.8854956E+00 0.3148862E+01 0.7314079E+01 0.1884767E-01 0.4174403E+00 -0.6135067E+00 -0.1960664E+00
43 -1.697324 2.052499 -0.455559 0.1602898E+00 0.6876066E+00 0.1502389E+01 0.4740050E+01 0.2374956E-01 0.2504049E+00 -0.3289081E+00 -0.7850320E-01
44 0.058935 2.208798 -0.704744 0.1279806E+00 0.5448065E+00 0.9267509E+00 0.4110974E+01 0.1847029E-01 0.1841213E+00 -0.2320410E+00 -0.4791969E-01
46 0.951669 0.928812 -0.313109 0.2404520E-01 0.8274516E-01 0.1272041E-01 0.1668212E+01 0.3615470E+00 0.1954238E-01 -0.1839847E-01 0.1143910E-02
47 3.051044 0.596929 -0.161376 0.1639266E+00 0.6523228E+00 0.1468057E+01 0.5186800E+01 0.4914640E-01 0.2496983E+00 -0.3363159E+00 -0.8661760E-01
48 0.394468 1.020278 1.405741 0.1856613E+00 0.4703353E+00 0.1229404E+01 0.8852674E+01 0.2637815E-01 0.2518778E+00 -0.3861717E+00 -0.1342939E+00
49 0.903243 1.998543 0.360788 0.7820317E-01 0.2941859E+00 0.2615072E+00 0.3349901E+01 0.6146394E-02 0.9009321E-01 -0.1066400E+00 -0.1654674E-01
50 -3.262399 -2.033834 -0.489874 0.2422163E+00 0.8997672E+00 0.3194683E+01 0.7208120E+01 0.2073488E-01 0.4201958E+00 -0.6154498E+00 -0.1952540E+00
51 -3.164390 -1.805585 0.975666 0.2454537E+00 0.8637905E+00 0.3162711E+01 0.7676337E+01 0.4251124E-02 0.4202462E+00 -0.6245448E+00 -0.2042986E+00
52 -3.169661 -0.592431 -0.106013 0.1448366E+00 0.5710556E+00 0.1120878E+01 0.4820203E+01 0.4316071E-01 0.2098678E+00 -0.2769716E+00 -0.6710387E-01
53 -2.154461 -0.639122 0.728443 0.4912103E-01 0.1916585E+00 0.9413626E-01 0.2368814E+01 0.2400285E-01 0.5085988E-01 -0.5380515E-01 -0.2945261E-02
55 1.706008 -2.028246 -0.918873 0.1254048E+00 0.4847371E+00 0.8029287E+00 0.4466463E+01 0.4522901E-01 0.1710004E+00 -0.2208165E+00 -0.4981610E-01
56 -1.863638 -1.869424 0.041153 0.1523131E+00 0.6446404E+00 0.1335120E+01 0.4643631E+01 0.1143550E-01 0.2321681E+00 -0.3031760E+00 -0.7100797E-01
57 0.333893 -0.197640 2.074672 0.1693906E+00 0.3879593E+00 0.9525029E+00 0.9211054E+01 0.7909939E-01 0.2135563E+00 -0.3301228E+00 -0.1165665E+00
58 0.427019 -0.050536 0.724078 0.1571177E+00 0.3776224E+00 0.8159196E+00 0.8348283E+01 0.2171088E-01 0.1942912E+00 -0.2941768E+00 -0.9988558E-01
59 0.756274 -1.328953 -0.409741 0.8273223E-01 0.3253698E+00 0.3150064E+00 0.3326804E+01 0.6835694E-01 0.9933003E-01 -0.1173176E+00 -0.1798758E-01
60 2.018856 1.803954 -0.513480 0.1264977E+00 0.5035450E+00 0.8432162E+00 0.4362269E+01 0.1306275E-01 0.1754491E+00 -0.2250120E+00 -0.4956286E-01
61 0.915059 -3.223984 -0.515840 0.2448241E+00 0.8863038E+00 0.3215774E+01 0.7449390E+01 0.3179285E-01 0.4228182E+00 -0.6240605E+00 -0.2012423E+00
62 4.232689 -0.394504 -0.119517 0.2446242E+00 0.8948029E+00 0.3218724E+01 0.7368597E+01 0.1252622E-01 0.4238606E+00 -0.6240204E+00 -0.2001598E+00
63 1.295012 3.175837 -0.693046 0.2489043E+00 0.8873149E+00 0.3291465E+01 0.7648733E+01 0.1428689E-01 0.4306706E+00 -0.6395125E+00 -0.2088419E+00
64 3.184401 -0.537712 0.964680 0.2262335E+00 0.8269810E+00 0.2727207E+01 0.6999157E+01 0.1999651E-01 0.3790039E+00 -0.5512626E+00 -0.1722587E+00
65 1.139697 2.036257 -1.657783 0.2403617E+00 0.9001341E+00 0.3163703E+01 0.7113469E+01 0.2760700E-01 0.4168172E+00 -0.6086008E+00 -0.1917837E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
28 -2.451773 0.495222 0.399507 0.2894664E-01 0.1136668E+00 0.1698406E-01 0.1654409E+01 -0.3315474E+01 0.2677995E-01 -0.2514319E-01 0.1636759E-02
30 1.949141 -0.835918 -0.315931 0.3247523E-01 0.1273669E+00 0.1949334E-01 0.1788451E+01 -0.2432137E+01 0.3071904E-01 -0.2959636E-01 0.1122682E-02
31 1.625552 -0.405174 1.399547 0.1239846E-01 0.4671498E-01 0.1788596E-02 0.9797226E+00 -0.1477506E+01 0.9692819E-02 -0.7706892E-02 0.1985927E-02
38 -0.712987 1.205987 0.387807 0.1464630E-01 0.5214705E-01 0.2935809E-02 0.1158590E+01 -0.2081141E+01 0.1120855E-01 -0.9380343E-02 0.1828210E-02
39 0.850399 1.010798 0.006455 0.2304385E-01 0.7579992E-01 0.6032505E-02 0.1696431E+01 -0.1928705E+01 0.1799121E-01 -0.1703244E-01 0.9587712E-03
45 1.532684 0.796187 -0.271387 0.2042515E-01 0.7164499E-01 0.5929411E-02 0.1467922E+01 -0.2294102E+01 0.1632288E-01 -0.1473452E-01 0.1588364E-02
54 -0.635403 -0.922095 0.546714 0.1354580E-01 0.5269072E-01 0.2595950E-02 0.1006669E+01 -0.1679866E+01 0.1099187E-01 -0.8811069E-02 0.2180806E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 41 1 10 1.739087 1.739137 21
2 61 2 5 1.736789 1.736799 21
3 27 2 13 1.939200 1.939423 23
4 40 2 14 1.732674 1.732722 21
5 59 2 18 2.162703 2.163993 25
6 55 2 21 1.994393 1.995363 23
7 60 3 4 1.984138 1.984985 23
8 47 3 12 1.881881 1.882302 23
9 63 4 7 1.730050 1.730133 21
10 44 4 16 1.967720 1.968020 23
11 46 4 18 2.730181 2.734935 31
12 65 4 22 1.743421 1.743455 22
13 49 4 25 2.201289 2.203378 25
14 53 6 8 2.376833 2.379632 27
15 29 6 10 2.501350 2.503616 29
16 37 6 15 1.693173 1.693261 23
17 56 8 13 1.900461 1.900751 23
18 52 8 17 1.932113 1.932746 23
19 51 8 19 1.736136 1.736212 21
20 50 8 20 1.739720 1.739734 21
21 42 9 10 1.740258 1.740286 21
22 43 10 16 1.878346 1.878545 23
23 36 10 17 1.923598 1.924143 23
24 64 11 12 1.765392 1.765477 23
25 35 11 26 1.724230 1.735472 23
26 32 12 18 2.479331 2.480232 29
27 34 12 21 1.891108 1.891498 23
28 62 12 24 1.736077 1.736095 21
29 58 15 18 1.773428 1.773713 21
30 57 15 23 1.746905 1.747150 22
31 48 15 25 1.703073 1.703128 23
32 33 23 26 1.013848 1.014067 19

Timing

Factor
Cpu 4681.11
System 522.52
Elapsed 5398.65


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