GENERAL INFO

Title: /AsMoW As01Mo03W02O19-1H-iso-48
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115686
Program: ADF 2019
Author: Buils, Jordi
Formula: HAsMo3O19W2
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 0.04
Elapsed 2.11

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.47
System 0.07
Elapsed 1.88

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.58
System 0.06
Elapsed 2.03

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 2.67
System 0.09
Elapsed 3.10

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.98
System 0.06
Elapsed 1.49

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -164.6272 eV
Kinetic Energy 200.6085 eV
Coulomb (Steric+OrbInt) Energy -69.6697 eV
XC Energy -171.1134 eV
Solvation -6.0188 eV
Total Bonding Energy -210.8207 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000037607
Orthogonalized Fragments: 0.00025455202744
SCF: 0.00013921383088

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
3.63626166 -0.41659090 0.78252797 3.74276593

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.45643304 -3.09604331 6.11156817 -27.43596474 2.11242168 47.89239778

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.969670 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.703 37.861 124.293 208.857
Internal Energy (kcal.mol-1): 0.889 0.889 63.791 65.568
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 101.472 107.434
G (kJ.mol-1 // kcal.mol-1) -20324.8 // -4857.7

QTAIM

Geometry in the CP search

Atom x y z
O -2.871391 2.810631 1.354636
O 2.194645 1.306567 -0.356412
O 1.219933 -3.858866 1.013667
O -1.505542 -0.794927 1.760743
O 1.556239 3.995145 0.553226
O -3.653911 2.882683 -1.269973
O 3.390764 -0.742665 1.291963
O -1.182739 -2.764006 -0.167070
O 0.658006 -4.265107 -1.671789
O -0.888052 3.223179 -0.911669
O -2.579180 0.390155 -0.434536
O 0.713856 -0.874637 0.059854
O -3.867677 -2.038650 0.946067
O -3.287971 -1.907665 -1.722393
O 2.371550 -2.190353 -1.087793
O 1.535149 3.322496 -2.123858
O 1.042162 -0.053259 2.753602
O 4.356020 -0.255818 -1.288561
O -0.280268 1.588725 0.836906
Mo 0.722953 -3.053577 -0.430838
Mo -2.408093 2.279287 -0.225790
Mo 2.904396 -0.482768 -0.366425
W 0.987981 2.787141 -0.555621
W -2.626945 -1.516908 -0.153006
As -0.061698 -0.032560 1.376222
H 1.943912 -0.294843 2.392348

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 -2.871391 2.810631 1.354636 0.3194682E+03
2 2.194645 1.306567 -0.356412 0.3188178E+03
3 1.219933 -3.858866 1.013667 0.3194892E+03
4 -1.505542 -0.794927 1.760743 0.3192289E+03
5 1.556239 3.995145 0.553226 0.3193514E+03
6 -3.653911 2.882683 -1.269973 0.3194559E+03
7 3.390764 -0.742665 1.291963 0.3194114E+03
8 -1.182739 -2.764006 -0.167070 0.3188596E+03
9 0.658006 -4.265107 -1.671789 0.3194666E+03
10 -0.888052 3.223179 -0.911669 0.3189779E+03
11 -2.579180 0.390155 -0.434536 0.3188162E+03
12 0.713856 -0.874637 0.059854 0.3190334E+03
13 -3.867677 -2.038650 0.946067 0.3193438E+03
14 -3.287971 -1.907665 -1.722393 0.3193151E+03
15 2.371550 -2.190353 -1.087793 0.3190798E+03
16 1.535149 3.322496 -2.123858 0.3193218E+03
17 1.042162 -0.053259 2.753602 0.3189422E+03
18 4.356020 -0.255818 -1.288561 0.3194669E+03
19 -0.280268 1.588725 0.836906 0.3190547E+03
20 0.722953 -3.053577 -0.430838 0.1240648E+06
21 -2.408093 2.279287 -0.225790 0.1240649E+06
22 2.904396 -0.482768 -0.366425 0.1240649E+06
23 0.987981 2.787141 -0.555621 0.4361415E+07
24 -2.626945 -1.516908 -0.153006 0.4361415E+07
25 -0.061698 -0.032560 1.376222 0.4276102E+05
26 1.943912 -0.294843 2.392348 0.4366624E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
27 -3.300787 -1.800181 0.442261 0.2444752E+00 0.8602772E+00 0.3144166E+01 0.7656545E+01 0.1872076E-02 0.4178275E+00 -0.6205857E+00 -0.2027582E+00
28 -2.008661 -1.122619 0.814496 0.5620220E-01 0.2126609E+00 0.1236555E+00 0.2672069E+01 0.1750911E-02 0.5912034E-01 -0.6507546E-01 -0.5955120E-02
30 -3.074414 2.602764 -0.783633 0.2293660E+00 0.8349692E+00 0.2793115E+01 0.7092908E+01 0.1766119E-01 0.3859265E+00 -0.5631108E+00 -0.1771842E+00
31 -2.496257 1.280632 -0.324796 0.1392844E+00 0.5971527E+00 0.1097888E+01 0.4318822E+01 0.2339576E-01 0.2069836E+00 -0.2646791E+00 -0.5769545E-01
32 -2.597908 -0.500638 -0.292620 0.1416415E+00 0.5980351E+00 0.1142176E+01 0.4434764E+01 0.1877680E-01 0.2101786E+00 -0.2708483E+00 -0.6066977E-01
33 -1.314318 1.895197 0.312976 0.3739262E-01 0.1497528E+00 0.5152662E-01 0.1924042E+01 0.8816344E-01 0.3696425E-01 -0.3649030E-01 0.4739536E-03
34 -2.656794 2.564739 0.621099 0.2323585E+00 0.8134148E+00 0.2815323E+01 0.7439869E+01 0.2366632E-02 0.3877233E+00 -0.5720929E+00 -0.1843696E+00
35 -1.845990 -2.168411 -0.160655 0.1516877E+00 0.6162686E+00 0.1272985E+01 0.4824218E+01 0.7796618E-02 0.2265870E+00 -0.2991069E+00 -0.7251987E-01
37 0.480435 -0.045007 2.027654 0.1622337E+00 0.3643393E+00 0.8499952E+00 0.9127297E+01 0.7046382E-01 0.1992829E+00 -0.3074811E+00 -0.1081981E+00
39 -0.160806 0.748915 1.112598 0.1762605E+00 0.4439539E+00 0.1114389E+01 0.8600695E+01 0.1659321E-01 0.2330887E+00 -0.3551888E+00 -0.1221002E+00
41 -0.013863 3.001055 -0.729353 0.1365185E+00 0.5296582E+00 0.9733339E+00 0.4709086E+01 0.4742902E-01 0.1922016E+00 -0.2519887E+00 -0.5978707E-01
43 0.345756 2.131428 0.166119 0.6896625E-01 0.2771685E+00 0.2139176E+00 0.2883569E+01 0.4528310E-01 0.7949618E-01 -0.8970023E-01 -0.1020406E-01
44 0.314101 -0.441483 0.746766 0.1671693E+00 0.4176847E+00 0.9779671E+00 0.8369361E+01 0.2789332E-01 0.2152706E+00 -0.3261199E+00 -0.1108494E+00
45 0.703597 -1.927497 -0.149430 0.6542500E-01 0.2655994E+00 0.1936377E+00 0.2756083E+01 0.2567412E-01 0.7476714E-01 -0.8313444E-01 -0.8367299E-02
46 0.688670 -3.699573 -1.097201 0.2285418E+00 0.8438517E+00 0.2813238E+01 0.6976265E+01 0.3007862E-01 0.3859308E+00 -0.5608987E+00 -0.1749679E+00
47 0.989755 -3.486501 0.342539 0.2342555E+00 0.8186838E+00 0.2853014E+01 0.7492844E+01 0.8971830E-02 0.3920419E+00 -0.5794128E+00 -0.1873709E+00
48 1.282098 3.075741 -1.404992 0.2389957E+00 0.8945291E+00 0.3127396E+01 0.7090367E+01 0.2488665E-01 0.4133607E+00 -0.6030891E+00 -0.1897284E+00
49 1.297004 3.443706 0.044397 0.2456595E+00 0.8645211E+00 0.3171118E+01 0.7680571E+01 0.8534692E-02 0.4207542E+00 -0.6253781E+00 -0.2046239E+00
50 2.409642 -0.444693 1.966825 0.2958464E-01 0.9203253E-01 0.3425868E-01 0.2118925E+01 0.3954987E-01 0.2346417E-01 -0.2392022E-01 -0.4560414E-03
51 1.741208 -0.241009 2.467490 0.3150884E+00 -0.1624878E+01 0.5586471E+01 -0.6187470E+01 0.1672872E-01 0.1480988E+00 -0.7024171E+00 -0.5543183E+00
53 1.582678 -2.578326 -0.764839 0.1263854E+00 0.4657834E+00 0.7766481E+00 0.4708949E+01 0.5159607E-01 0.1690202E+00 -0.2215945E+00 -0.5257431E-01
54 2.517468 0.456316 -0.364885 0.1344585E+00 0.5706277E+00 0.1009256E+01 0.4261612E+01 0.2722970E-01 0.1964294E+00 -0.2502018E+00 -0.5377245E-01
55 3.163537 -0.621395 0.520914 0.2223762E+00 0.7825748E+00 0.2556282E+01 0.7187334E+01 0.1544609E-01 0.3647886E+00 -0.5339335E+00 -0.1691449E+00
56 3.679064 -0.362265 -0.861666 0.2287367E+00 0.8554085E+00 0.2836703E+01 0.6891798E+01 0.2049149E-01 0.3882057E+00 -0.5625593E+00 -0.1743536E+00
57 -0.762951 -0.401758 1.559693 0.1960948E+00 0.5158130E+00 0.1435955E+01 0.8842284E+01 0.2139167E-01 0.2760090E+00 -0.4230648E+00 -0.1470558E+00
58 -0.278988 -2.882199 -0.294115 0.1282751E+00 0.5378818E+00 0.8978964E+00 0.4179876E+01 0.3752068E-01 0.1833253E+00 -0.2321801E+00 -0.4885482E-01
59 1.768093 -0.668487 -0.126896 0.6186348E-01 0.2526828E+00 0.1712575E+00 0.2638931E+01 0.1663369E-01 0.6989766E-01 -0.7662462E-01 -0.6726952E-02
60 1.618342 1.988644 -0.450176 0.1445868E+00 0.6145758E+00 0.1200046E+01 0.4466003E+01 0.4267912E-02 0.2167917E+00 -0.2799394E+00 -0.6314774E-01
61 2.604547 -1.381497 -0.736754 0.1413758E+00 0.5166891E+00 0.9878720E+00 0.5116925E+01 0.5783542E-01 0.1962757E+00 -0.2633791E+00 -0.6710339E-01
62 -1.594196 2.767421 -0.574195 0.1433318E+00 0.5455116E+00 0.1049444E+01 0.4958842E+01 0.4987730E-01 0.2036313E+00 -0.2708848E+00 -0.6725344E-01
63 -2.984070 -1.727571 -1.001578 0.2376389E+00 0.8939657E+00 0.3092349E+01 0.7027837E+01 0.1893847E-01 0.4107711E+00 -0.5980509E+00 -0.1872797E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
29 -0.705900 -1.426797 0.427771 0.1252087E-01 0.5029444E-01 0.1753534E-02 0.9250187E+00 -0.1296026E+01 0.1032088E-01 -0.8068145E-02 0.2252733E-02
36 -1.381243 0.435674 0.457532 0.1239914E-01 0.4654643E-01 0.2078558E-02 0.9833602E+00 -0.1733526E+01 0.9664902E-02 -0.7693195E-02 0.1971707E-02
38 1.775471 -0.486596 1.263057 0.1073429E-01 0.4111229E-01 0.1206168E-02 0.8755151E+00 -0.1310045E+01 0.8351816E-02 -0.6425560E-02 0.1926256E-02
40 -0.954275 2.246892 0.014298 0.2976307E-01 0.1201986E+00 0.1674347E-01 0.1638739E+01 -0.2241967E+01 0.2824037E-01 -0.2643107E-01 0.1809295E-02
42 1.003965 0.703624 0.300485 0.1290826E-01 0.5173371E-01 0.2186156E-02 0.9461332E+00 -0.1466773E+01 0.1066174E-01 -0.8390058E-02 0.2271685E-02
52 1.471497 -1.629512 -0.445802 0.3623539E-01 0.1578241E+00 0.3622178E-01 0.1732453E+01 -0.1046040E+02 0.3769663E-01 -0.3593724E-01 0.1759389E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 34 1 10 1.730526 1.730587 24
2 47 2 5 1.726869 1.726955 24
3 58 2 13 1.945530 1.946084 24
4 46 2 14 1.735507 1.735551 21
5 45 2 18 2.233526 2.235745 25
6 53 2 21 1.973478 1.974405 26
7 60 3 4 1.920370 1.920754 24
8 54 3 12 1.924985 1.925331 26
9 49 4 7 1.735435 1.735528 24
10 41 4 16 1.958673 1.959516 25
11 48 4 22 1.745097 1.745114 22
12 43 4 25 2.232439 2.234854 26
13 28 6 8 2.332646 2.335544 29
14 57 6 15 1.677422 1.677454 22
15 35 8 13 1.908188 1.908651 25
16 32 8 17 1.928323 1.928527 25
17 27 8 19 1.737698 1.737782 24
18 63 8 20 1.747174 1.747182 23
19 30 9 10 1.733917 1.733959 24
20 62 10 16 1.916216 1.916843 25
21 31 10 17 1.908315 1.908540 27
22 33 10 25 2.476659 2.478519 29
23 55 11 12 1.747670 1.747752 24
24 50 11 26 1.872104 1.882342 25
25 59 12 18 2.265775 2.267151 27
26 61 12 21 1.928768 1.929444 25
27 56 12 24 1.734662 1.734703 24
28 44 15 18 1.744535 1.744627 23
29 37 15 23 1.765251 1.765664 24
30 39 15 25 1.722556 1.722694 24
31 51 23 26 1.001010 1.001336 19

Timing

Factor
Cpu 59411.33
System 358.83
Elapsed 60177.26


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