GENERAL INFO

Title: /PMoW P01Mo04W02O22-1H-iso-300
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115157
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo4O22PW2
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 0.04
Elapsed 0.52

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.65

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.04
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.03
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -195.3654 eV
Kinetic Energy 226.7509 eV
Coulomb (Steric+OrbInt) Energy -75.8191 eV
XC Energy -197.6615 eV
Solvation -5.9031 eV
Total Bonding Energy -247.9982 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000044495
Orthogonalized Fragments: 0.00028272808754
SCF: 0.00016854785288

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
-3.20177935 3.86822376 2.47845276 5.59975662

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.19879522 -25.57197733 -33.18199528 20.92737954 29.70623707 -16.72858432

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 2.334612 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 46.981 38.714 145.864 231.559
Internal Energy (kcal.mol-1): 0.889 0.889 74.828 76.606
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 115.070 121.032
G (kJ.mol-1 // kcal.mol-1) -23894 // -5710.8

QTAIM

Geometry in the CP search

Atom x y z
Mo -0.247059 -2.454532 2.679895
Mo 0.148504 2.200054 -2.698057
Mo 2.639986 2.166945 -0.324047
Mo 2.352700 -0.178459 2.499370
O 1.574893 -1.973991 2.866511
O 0.603321 0.782204 -3.573892
O -3.610322 0.646635 -3.491754
O 3.806959 1.125458 -1.054801
O -2.758644 -1.445670 -1.896577
O 0.053324 -2.351000 -1.654059
O 0.345136 -0.260710 1.578590
O -1.474713 -0.202868 -0.188158
O 0.651488 1.147304 -0.565619
O -0.996980 1.834718 1.316688
O -2.067564 -4.058126 -1.250842
O -4.168061 0.961475 -0.808139
O 2.389732 1.444172 1.441646
O 1.693092 2.957712 -1.880467
O -0.207879 3.393751 -3.900495
O -1.618391 1.888345 -1.940270
O -1.234895 -1.520853 3.751406
O 2.399287 0.481026 4.095726
O -1.153519 -2.672370 1.004280
O 3.476709 3.620264 0.114223
O -0.252459 -4.058772 3.332204
O 3.940312 -0.765909 2.140313
W -1.482265 -2.466927 -0.859616
W -2.914158 0.476194 -1.906008
P -0.345009 0.613471 0.504504
H -1.434724 2.483156 0.723545

Total CPs

Type CP Number
3,-3 30
3,-1 35
3,+1 6

CP type: (3,-3) Atom

CP # x y z rho
1 -0.247059 -2.454532 2.679895 0.1240650E+06
2 0.148504 2.200054 -2.698057 0.1240650E+06
3 2.639986 2.166945 -0.324047 0.1240648E+06
4 2.352700 -0.178459 2.499370 0.1240648E+06
5 1.574893 -1.973991 2.866511 0.3190446E+03
6 0.603321 0.782204 -3.573892 0.3194956E+03
7 -3.610322 0.646635 -3.491754 0.3193325E+03
8 3.806959 1.125458 -1.054801 0.3194959E+03
9 -2.758644 -1.445670 -1.896577 0.3189032E+03
10 0.053324 -2.351000 -1.654059 0.3193744E+03
11 0.345136 -0.260710 1.578590 0.3187545E+03
12 -1.474713 -0.202868 -0.188158 0.3187712E+03
13 0.651488 1.147304 -0.565619 0.3187916E+03
14 -0.996980 1.834718 1.316688 0.3186840E+03
15 -2.067564 -4.058126 -1.250842 0.3193322E+03
16 -4.168061 0.961475 -0.808139 0.3193577E+03
17 2.389732 1.444172 1.441646 0.3189382E+03
18 1.693092 2.957712 -1.880467 0.3190537E+03
19 -0.207879 3.393751 -3.900495 0.3194703E+03
20 -1.618391 1.888345 -1.940270 0.3188728E+03
21 -1.234895 -1.520853 3.751406 0.3194701E+03
22 2.399287 0.481026 4.095726 0.3194903E+03
23 -1.153519 -2.672370 1.004280 0.3188125E+03
24 3.476709 3.620264 0.114223 0.3194717E+03
25 -0.252459 -4.058772 3.332204 0.3194622E+03
26 3.940312 -0.765909 2.140313 0.3194857E+03
27 -1.482265 -2.466927 -0.859616 0.4361416E+07
28 -2.914158 0.476194 -1.906008 0.4361416E+07
29 -0.345009 0.613471 0.504504 0.2439564E+04
30 -1.434724 2.483156 0.723545 0.4528240E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
31 -2.147379 0.148152 -1.016605 0.5258922E-01 0.2138201E+00 0.1160075E+00 0.2378989E+01 0.1170805E-01 0.5683151E-01 -0.6020799E-01 -0.3376480E-02
32 -2.211949 1.216400 -1.928985 0.1488125E+00 0.6025862E+00 0.1212821E+01 0.4778880E+01 0.9796837E-02 0.2204180E+00 -0.2901894E+00 -0.6977145E-01
34 -1.452658 -1.291225 -0.502153 0.4992138E-01 0.2027985E+00 0.1032908E+00 0.2299814E+01 0.2680949E-01 0.5323303E-01 -0.5576644E-01 -0.2533411E-02
36 -0.250468 -3.312368 3.029866 0.2307314E+00 0.8300107E+00 0.2806546E+01 0.7206214E+01 0.1427344E-01 0.3875533E+00 -0.5676038E+00 -0.1800506E+00
37 1.315697 -0.197828 2.005035 0.6767286E-01 0.2802581E+00 0.2138024E+00 0.2763201E+01 0.4435348E-01 0.7897675E-01 -0.8788897E-01 -0.8912223E-02
39 2.123257 2.565209 -1.139681 0.1212537E+00 0.4619866E+00 0.7302784E+00 0.4430732E+01 0.4476760E-01 0.1622869E+00 -0.2090771E+00 -0.4679024E-01
40 3.202451 -0.494441 2.305261 0.2318809E+00 0.8370677E+00 0.2862602E+01 0.7204894E+01 0.3070820E-01 0.3908023E+00 -0.5723376E+00 -0.1815354E+00
41 -0.716515 -2.560772 1.790086 0.1364108E+00 0.5828755E+00 0.1049229E+01 0.4273518E+01 0.8663975E-02 0.2009346E+00 -0.2561503E+00 -0.5521573E-01
42 -0.776214 -1.954815 3.254990 0.2320483E+00 0.8133576E+00 0.2799742E+01 0.7423846E+01 0.1698542E-02 0.3871530E+00 -0.5709666E+00 -0.1838136E+00
43 -0.649216 -2.406053 -1.291590 0.2473128E+00 0.8761928E+00 0.3237783E+01 0.7663454E+01 0.5702275E-02 0.4258098E+00 -0.6325713E+00 -0.2067616E+00
45 3.085550 2.946149 -0.089400 0.2299849E+00 0.8389443E+00 0.2825745E+01 0.7091080E+01 0.3044130E-01 0.3876999E+00 -0.5656638E+00 -0.1779639E+00
46 -2.813272 -0.543665 -1.887784 0.1476988E+00 0.5696713E+00 0.1147092E+01 0.4992108E+01 0.4683728E-01 0.2134394E+00 -0.2844610E+00 -0.7102159E-01
47 -0.058785 0.264443 0.941023 0.2062503E+00 0.7518167E+00 0.2478903E+01 0.6599212E+01 0.2800363E-01 0.3320277E+00 -0.4761012E+00 -0.1440735E+00
48 1.602888 1.638666 -0.419398 0.6240229E-01 0.2574820E+00 0.1774621E+00 0.2627446E+01 0.2593214E-01 0.7110200E-01 -0.7783350E-01 -0.6731502E-02
50 0.054912 -1.323466 2.098613 0.3184984E-01 0.1345273E+00 0.3785656E-01 0.1639261E+01 0.1814799E+00 0.3160978E-01 -0.2958773E-01 0.2022054E-02
52 -2.156701 -1.906435 -1.397467 0.1443829E+00 0.5630692E+00 0.1102500E+01 0.4863073E+01 0.4099170E-01 0.2079385E+00 -0.2751097E+00 -0.6717118E-01
53 -3.290988 0.567963 -2.764064 0.2419682E+00 0.9002968E+00 0.3192693E+01 0.7191585E+01 0.2128072E-01 0.4198229E+00 -0.6145715E+00 -0.1947487E+00
54 -3.596039 0.739452 -1.311815 0.2454462E+00 0.8638321E+00 0.3158114E+01 0.7675578E+01 0.5697152E-02 0.4202391E+00 -0.6245202E+00 -0.2042811E+00
55 -0.801642 0.284102 0.220360 0.2026712E+00 0.7153267E+00 0.2289077E+01 0.6736415E+01 0.2629985E-01 0.3200019E+00 -0.4611721E+00 -0.1411702E+00
56 -0.614853 1.114644 0.809345 0.1851326E+00 0.5101988E+00 0.1540209E+01 0.8122289E+01 0.8399876E-01 0.2576991E+00 -0.3878485E+00 -0.1301494E+00
57 0.392919 1.440964 -3.168783 0.2338499E+00 0.8236763E+00 0.2862558E+01 0.7425949E+01 0.1995804E-02 0.3921368E+00 -0.5783546E+00 -0.1862177E+00
58 0.382832 1.659641 -1.586376 0.4045976E-01 0.1680948E+00 0.6569378E-01 0.1954780E+01 0.8863312E-01 0.4170697E-01 -0.4139025E-01 0.3167188E-03
59 -0.042061 2.838683 -3.341338 0.2309113E+00 0.8412145E+00 0.2839605E+01 0.7119482E+01 0.1882108E-01 0.3897446E+00 -0.5691855E+00 -0.1794409E+00
60 1.918599 -1.112971 2.682218 0.1192228E+00 0.4593744E+00 0.7113721E+00 0.4332232E+01 0.4180285E-01 0.1594839E+00 -0.2041242E+00 -0.4464031E-01
61 0.711418 -2.182610 2.772332 0.1521081E+00 0.5765748E+00 0.1192555E+01 0.5180179E+01 0.4639392E-01 0.2205441E+00 -0.2969446E+00 -0.7640045E-01
62 2.501639 1.770011 0.600495 0.1371445E+00 0.5589030E+00 0.1014116E+01 0.4496839E+01 0.1164724E-01 0.1978712E+00 -0.2560166E+00 -0.5814545E-01
63 3.266723 1.609548 -0.715833 0.2345139E+00 0.8232067E+00 0.2873255E+01 0.7465382E+01 0.1058797E-01 0.3932658E+00 -0.5807300E+00 -0.1874641E+00
64 2.364653 0.665567 1.923151 0.1325073E+00 0.5425301E+00 0.9438841E+00 0.4374441E+01 0.2419442E-02 0.1893078E+00 -0.2429830E+00 -0.5367524E-01
65 -1.799108 -3.327813 -1.071917 0.2421263E+00 0.8975932E+00 0.3186360E+01 0.7221103E+01 0.2133603E-01 0.4196661E+00 -0.6149339E+00 -0.1952678E+00
66 -1.302312 -2.566776 0.134633 0.1508168E+00 0.6386128E+00 0.1313360E+01 0.4610962E+01 0.1505405E-02 0.2291279E+00 -0.2986027E+00 -0.6947475E-01
67 -0.781044 2.022043 -2.302817 0.1290003E+00 0.5274548E+00 0.8862820E+00 0.4302747E+01 0.1141039E-01 0.1824718E+00 -0.2330799E+00 -0.5060812E-01
68 2.378456 0.174642 3.355421 0.2338338E+00 0.8175679E+00 0.2839302E+01 0.7480570E+01 0.1970862E-01 0.3910894E+00 -0.5777868E+00 -0.1866974E+00
69 -1.336023 2.335779 0.850404 0.3310861E+00 -0.1778469E+01 0.6360758E+01 -0.6139528E+01 0.1038610E-01 0.1585452E+00 -0.7617078E+00 -0.6031626E+00
70 0.061009 0.834511 0.075385 0.2020816E+00 0.7210165E+00 0.2285237E+01 0.6650881E+01 0.4435480E-01 0.3199776E+00 -0.4597010E+00 -0.1397234E+00
71 0.964305 2.585276 -2.252144 0.1489925E+00 0.5529917E+00 0.1119084E+01 0.5217972E+01 0.4782104E-01 0.2123942E+00 -0.2865406E+00 -0.7414633E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
33 -0.902085 1.142864 -0.913677 0.1353383E-01 0.5837797E-01 0.3070916E-02 0.9072604E+00 -0.1609928E+01 0.1193650E-01 -0.9278500E-02 0.2657997E-02
35 -2.010956 -0.916630 -1.003173 0.3212036E-01 0.1396207E+00 0.2785182E-01 0.1601883E+01 -0.8074688E+01 0.3258911E-01 -0.3027306E-01 0.2316055E-02
38 1.174476 0.908007 0.902514 0.1462868E-01 0.6543274E-01 0.3712123E-02 0.9214952E+00 -0.1550398E+01 0.1341779E-01 -0.1047739E-01 0.2940397E-02
44 -0.709794 -1.190028 0.846042 0.9722679E-02 0.4402163E-01 0.1457693E-02 0.6933038E+00 -0.1381929E+01 0.8608621E-02 -0.6211834E-02 0.2396788E-02
49 0.913919 1.992322 -1.426209 0.3045363E-01 0.1271718E+00 0.2014686E-01 0.1609240E+01 -0.2730213E+01 0.2972238E-01 -0.2765181E-01 0.2070566E-02
51 0.544219 -1.314600 2.226174 0.2753509E-01 0.1155144E+00 0.1520027E-01 0.1497802E+01 -0.2204059E+01 0.2646148E-01 -0.2404435E-01 0.2417128E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 61 1 2 1.893477 1.894047 23
2 50 1 13 2.525158 2.526017 29
3 42 1 24 1.730813 1.730875 21
4 41 1 26 1.917501 1.917797 23
5 36 1 28 1.731798 1.731856 24
6 60 2 11 1.990907 1.992079 23
7 57 3 4 1.727496 1.727563 21
8 58 3 15 2.430754 2.432185 27
9 71 3 21 1.904796 1.905444 23
10 59 3 22 1.731410 1.731451 24
11 67 3 23 1.947645 1.948030 23
12 53 5 9 1.740197 1.740206 21
13 63 6 7 1.726420 1.726490 21
14 48 6 15 2.247699 2.249371 27
15 62 6 20 1.924240 1.924787 23
16 39 6 21 1.986043 1.987056 23
17 45 6 27 1.733298 1.733314 20
18 52 8 10 1.935819 1.936565 26
19 43 8 12 1.732805 1.732885 21
20 34 8 14 2.361542 2.362761 27
21 65 8 18 1.739984 1.740001 22
22 66 8 26 1.903783 1.903957 23
23 46 9 10 1.928169 1.928873 23
24 31 9 14 2.341822 2.343303 27
25 54 9 19 1.735825 1.735919 21
26 32 9 23 1.916861 1.917282 23
27 37 11 13 2.210184 2.211535 25
28 64 11 20 1.937288 1.938052 23
29 68 11 25 1.727844 1.727913 23
30 40 11 29 1.730471 1.730506 21
31 47 13 17 1.547305 1.547481 21
32 55 14 17 1.556413 1.556487 21
33 70 15 17 1.556646 1.556783 21
34 56 16 17 1.605040 1.606104 21
35 69 16 30 0.981788 0.982221 17

Timing

Factor
Cpu 10170.20
System 314.27
Elapsed 10789.03


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