GENERAL INFO

Title: /AsMoW As01Mo01W04O19-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115831
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMoO19W4
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 0.76
System 0.05
Elapsed 1.97

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.49
System 0.06
Elapsed 1.95

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.57
System 0.08
Elapsed 2.02

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.69
System 0.07
Elapsed 3.24

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.99
System 0.05
Elapsed 1.46

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -176.5286 eV
Kinetic Energy 200.1561 eV
Coulomb (Steric+OrbInt) Energy -50.1531 eV
XC Energy -181.0966 eV
Solvation -6.1738 eV
Total Bonding Energy -213.7959 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000033061
Orthogonalized Fragments: 0.00027420065394
SCF: 0.00018602900302

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
4.98534227 0.27290613 1.72371727 5.28198036

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.98603660 -0.52087739 5.95714999 -28.56697600 -0.42444350 49.55301260

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.965178 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.159 38.303 120.777 206.239
Internal Energy (kcal.mol-1): 0.889 0.889 63.306 65.083
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 99.399 105.361
G (kJ.mol-1 // kcal.mol-1) -20610.7 // -4926.1

QTAIM

Geometry in the CP search

Atom x y z
O -2.877019 2.981030 1.114932
O 2.220400 1.239489 -0.401836
O 1.132383 -4.275278 0.367506
O -1.497453 -0.788114 1.927715
O 1.508755 3.904614 0.541210
O -3.516994 2.662131 -1.534434
O 3.389117 -0.671422 1.474165
O -1.177507 -2.691225 -0.051545
O 0.398857 -3.513097 -2.213636
O -0.831665 3.103106 -1.064060
O -2.767080 0.322763 -0.194624
O 0.812649 -0.976520 0.292894
O -3.836034 -2.160400 1.248199
O -3.463231 -2.023854 -1.458726
O 2.457598 -2.141267 -0.995099
O 1.669226 3.323080 -2.146111
O 1.038915 0.194159 2.802780
O 4.555301 -0.283073 -1.017216
O -0.344084 1.488283 0.687726
W 0.670438 -2.911928 -0.601905
W 1.028197 2.728695 -0.639000
W -2.715790 -1.577298 0.053397
W -2.352118 2.178237 -0.332700
Mo 3.026829 -0.481829 -0.227623
As -0.077082 -0.039612 1.461569
H 1.931491 -0.131269 2.479921

Total CPs

Type CP Number
3,-3 26
3,-1 31
3,+1 6

CP type: (3,-3) Atom

CP # x y z rho
1 -2.877019 2.981030 1.114932 0.3193429E+03
2 2.220400 1.239489 -0.401836 0.3188006E+03
3 1.132383 -4.275278 0.367506 0.3193543E+03
4 -1.497453 -0.788114 1.927715 0.3192616E+03
5 1.508755 3.904614 0.541210 0.3193575E+03
6 -3.516994 2.662131 -1.534434 0.3193223E+03
7 3.389117 -0.671422 1.474165 0.3193987E+03
8 -1.177507 -2.691225 -0.051545 0.3187872E+03
9 0.398857 -3.513097 -2.213636 0.3193375E+03
10 -0.831665 3.103106 -1.064060 0.3189109E+03
11 -2.767080 0.322763 -0.194624 0.3187327E+03
12 0.812649 -0.976520 0.292894 0.3189209E+03
13 -3.836034 -2.160400 1.248199 0.3193379E+03
14 -3.463231 -2.023854 -1.458726 0.3193188E+03
15 2.457598 -2.141267 -0.995099 0.3190118E+03
16 1.669226 3.323080 -2.146111 0.3193287E+03
17 1.038915 0.194159 2.802780 0.3189436E+03
18 4.555301 -0.283073 -1.017216 0.3194693E+03
19 -0.344084 1.488283 0.687726 0.3190134E+03
20 0.670438 -2.911928 -0.601905 0.4361415E+07
21 1.028197 2.728695 -0.639000 0.4361416E+07
22 -2.715790 -1.577298 0.053397 0.4361415E+07
23 -2.352118 2.178237 -0.332700 0.4361416E+07
24 3.026829 -0.481829 -0.227623 0.1240649E+06
25 -0.077082 -0.039612 1.461569 0.4276102E+05
26 1.931491 -0.131269 2.479921 0.4339967E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -3.120162 -1.818607 -0.764230 0.2390435E+00 0.8944285E+00 0.3119094E+01 0.7093532E+01 0.1883964E-01 0.4134321E+00 -0.6032571E+00 -0.1898250E+00
28 -3.324248 -1.893870 0.700616 0.2440966E+00 0.8571898E+00 0.3124294E+01 0.7664299E+01 0.1632913E-02 0.4166049E+00 -0.6189124E+00 -0.2023075E+00
29 -2.048108 -1.148238 0.996016 0.5139436E-01 0.1921912E+00 0.9903125E-01 0.2547254E+01 0.9648169E-02 0.5243018E-01 -0.5681257E-01 -0.4382388E-02
30 -2.981814 2.440696 -0.983011 0.2406514E+00 0.8947969E+00 0.3151711E+01 0.7170279E+01 0.2132246E-01 0.4164638E+00 -0.6092284E+00 -0.1927646E+00
31 -2.637917 2.614657 0.451680 0.2449981E+00 0.8670440E+00 0.3170665E+01 0.7623886E+01 0.4986920E-02 0.4199342E+00 -0.6231074E+00 -0.2031732E+00
33 -2.565510 1.187749 -0.255315 0.1485595E+00 0.6435018E+00 0.1296778E+01 0.4462357E+01 0.2377839E-01 0.2268976E+00 -0.2929197E+00 -0.6602213E-01
34 -1.530784 2.658935 -0.708995 0.1492499E+00 0.5751301E+00 0.1175737E+01 0.5031574E+01 0.5064315E-01 0.2164304E+00 -0.2890783E+00 -0.7264790E-01
35 -1.319111 1.789471 0.199070 0.5156866E-01 0.2043141E+00 0.1071552E+00 0.2409672E+01 0.1720690E-01 0.5456610E-01 -0.5805367E-01 -0.3487576E-02
38 -1.887355 -2.158836 -0.006140 0.1532625E+00 0.6322443E+00 0.1321437E+01 0.4783964E+01 0.6943133E-02 0.2314005E+00 -0.3047399E+00 -0.7333940E-01
39 -0.767914 -0.402891 1.684719 0.1982901E+00 0.5267741E+00 0.1478599E+01 0.8820443E+01 0.2041068E-01 0.2813949E+00 -0.4310962E+00 -0.1497014E+00
41 -0.310622 -2.777860 -0.311947 0.1373419E+00 0.5851806E+00 0.1074163E+01 0.4305219E+01 0.2853807E-01 0.2025022E+00 -0.2587093E+00 -0.5620706E-01
42 0.033870 2.910775 -0.849322 0.1417628E+00 0.5486740E+00 0.1055778E+01 0.4840639E+01 0.4920836E-01 0.2021095E+00 -0.2670506E+00 -0.6494103E-01
43 0.335603 2.055972 0.053519 0.6195203E-01 0.2481482E+00 0.1666350E+00 0.2693568E+01 0.2523532E-01 0.6920819E-01 -0.7637934E-01 -0.7171151E-02
44 0.346518 -0.496027 0.900522 0.1667354E+00 0.4294100E+00 0.1007476E+01 0.8105643E+01 0.2490389E-01 0.2165952E+00 -0.3258379E+00 -0.1092427E+00
45 0.469595 0.068632 2.097400 0.1641655E+00 0.3690984E+00 0.8779822E+00 0.9189124E+01 0.7317919E-01 0.2028369E+00 -0.3133991E+00 -0.1105623E+00
46 0.921176 -3.652152 -0.077077 0.2455816E+00 0.8733883E+00 0.3196201E+01 0.7598573E+01 0.2164774E-01 0.4220857E+00 -0.6258244E+00 -0.2037387E+00
47 0.523773 -3.235831 -1.476096 0.2416912E+00 0.8828003E+00 0.3151956E+01 0.7320131E+01 0.3040314E-01 0.4163923E+00 -0.6120845E+00 -0.1956922E+00
48 0.723307 -1.902427 -0.115176 0.8496323E-01 0.3549685E+00 0.3584090E+00 0.3187683E+01 0.7912239E-01 0.1063084E+00 -0.1238746E+00 -0.1756625E-01
49 1.730872 -0.060024 2.546619 0.3127554E+00 -0.1608545E+01 0.5500072E+01 -0.6173353E+01 0.1702328E-01 0.1456640E+00 -0.6934644E+00 -0.5478004E+00
50 1.653445 1.928157 -0.511663 0.1430499E+00 0.6150924E+00 0.1188223E+01 0.4383479E+01 0.2250276E-02 0.2148589E+00 -0.2759447E+00 -0.6108582E-01
52 1.877669 -0.719261 0.054893 0.5264720E-01 0.2211437E+00 0.1218928E+00 0.2304433E+01 0.2634091E-01 0.5809108E-01 -0.6089622E-01 -0.2805141E-02
53 2.403891 -0.312217 2.091956 0.3090274E-01 0.9481329E-01 0.3781815E-01 0.2211765E+01 0.3489831E-01 0.2453991E-01 -0.2537650E-01 -0.8365881E-03
54 2.592370 0.422569 -0.320333 0.1393042E+00 0.5964395E+00 0.1100609E+01 0.4325009E+01 0.1950604E-01 0.2068902E+00 -0.2646705E+00 -0.5778030E-01
55 3.218842 -0.582895 0.683038 0.2210961E+00 0.7774739E+00 0.2525075E+01 0.7165216E+01 0.1387671E-01 0.3616943E+00 -0.5290202E+00 -0.1673258E+00
56 3.843503 -0.376503 -0.650428 0.2303918E+00 0.8538732E+00 0.2858495E+01 0.6987658E+01 0.1463187E-01 0.3909194E+00 -0.5683706E+00 -0.1774511E+00
57 -2.734624 -0.564856 -0.073889 0.1452120E+00 0.6217193E+00 0.1223530E+01 0.4446550E+01 0.1583681E-01 0.2188076E+00 -0.2821854E+00 -0.6337780E-01
59 -0.202631 0.695970 1.086368 0.1720042E+00 0.4250794E+00 0.1041879E+01 0.8623987E+01 0.2482434E-01 0.2235915E+00 -0.3409132E+00 -0.1173217E+00
60 1.373665 3.049828 -1.455309 0.2407032E+00 0.8976813E+00 0.3164852E+01 0.7149802E+01 0.2407152E-01 0.4170404E+00 -0.6096604E+00 -0.1926200E+00
61 1.289655 3.368016 -0.000140 0.2465762E+00 0.8695338E+00 0.3204468E+01 0.7683845E+01 0.7810705E-02 0.4233124E+00 -0.6292414E+00 -0.2059290E+00
62 1.609670 -2.483246 -0.794434 0.1289943E+00 0.4906669E+00 0.8425291E+00 0.4624988E+01 0.5205734E-01 0.1763332E+00 -0.2299996E+00 -0.5366645E-01
63 2.709128 -1.356158 -0.622844 0.1453252E+00 0.5388186E+00 0.1057631E+01 0.5137343E+01 0.6593618E-01 0.2051404E+00 -0.2755762E+00 -0.7043579E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
32 -1.489406 0.330864 0.593068 0.1229771E-01 0.4773007E-01 0.1998900E-02 0.9459359E+00 -0.1568937E+01 0.9836245E-02 -0.7739972E-02 0.2096273E-02
36 -0.680913 -1.432600 0.613192 0.1274924E-01 0.5170481E-01 0.2036658E-02 0.9273053E+00 -0.1391854E+01 0.1061522E-01 -0.8304246E-02 0.2310978E-02
37 1.012899 0.638606 0.288496 0.1145096E-01 0.4663140E-01 0.1710837E-02 0.8596819E+00 -0.1425850E+01 0.9442241E-02 -0.7226631E-02 0.2215610E-02
40 1.799440 -0.457778 1.417830 0.1114805E-01 0.4501073E-01 0.1458142E-02 0.8517170E+00 -0.1328029E+01 0.9099138E-02 -0.6945594E-02 0.2153544E-02
51 1.819542 -1.315250 -0.265029 0.3603471E-01 0.1536370E+00 0.2867450E-01 0.1763270E+01 -0.2527078E+01 0.3689382E-01 -0.3537839E-01 0.1515436E-02
58 -0.785376 2.206196 -0.163962 0.3446376E-01 0.1449413E+00 0.2930056E-01 0.1735237E+01 -0.4953790E+01 0.3463636E-01 -0.3303740E-01 0.1598959E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 31 1 10 1.736559 1.736636 24
2 46 2 5 1.735475 1.735525 23
3 41 2 13 1.940749 1.941170 25
4 47 2 14 1.741504 1.741516 22
5 48 2 18 2.136983 2.138787 26
6 62 2 21 1.985563 1.986558 23
7 50 3 4 1.922324 1.922570 24
8 54 3 12 1.908825 1.909021 25
9 61 4 7 1.733960 1.734052 23
10 42 4 16 1.944208 1.945010 25
11 60 4 22 1.742295 1.742309 21
12 43 4 25 2.276396 2.278699 27
13 29 6 8 2.370701 2.373790 27
14 39 6 15 1.671825 1.671851 22
15 38 8 13 1.902146 1.902491 25
16 57 8 17 1.916866 1.917009 23
17 28 8 19 1.738536 1.738612 23
18 27 8 20 1.744877 1.744886 22
19 30 9 10 1.742198 1.742214 24
20 34 10 16 1.924071 1.924726 25
21 33 10 17 1.906316 1.906458 25
22 35 10 25 2.355739 2.357740 27
23 55 11 12 1.750223 1.750299 24
24 53 11 26 1.851482 1.860417 25
25 52 12 18 2.327714 2.328932 27
26 63 12 21 1.914884 1.915450 23
27 56 12 24 1.731816 1.731840 23
28 44 15 18 1.742188 1.742308 23
29 45 15 23 1.760382 1.760735 24
30 59 15 25 1.733374 1.733460 22
31 49 23 26 1.003410 1.003742 19

Timing

Factor
Cpu 58435.15
System 352.99
Elapsed 59178.43


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