GENERAL INFO

Title: /PMoW P00Mo02W01O11-2H-iso-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115208
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo2O11W
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 0.35
System 0.02
Elapsed 0.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.03
Elapsed 0.80

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.50

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.05
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -88.0530 eV
Kinetic Energy 120.9239 eV
Coulomb (Steric+OrbInt) Energy -51.3989 eV
XC Energy -104.7279 eV
Solvation -7.0270 eV
Total Bonding Energy -130.2829 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000022075
Orthogonalized Fragments: 0.00012853753856
SCF: 0.00008094662562

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
-47.16038627 -28.22729058 -86.24343488 102.26833345

Quadrupole moment

XX YY ZZ XY XZ YZ
142.08778994 -154.38997574 -498.81384416 319.53792710 -277.61241890 -461.62571704

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.488609 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.841 34.191 57.622 136.654
Internal Energy (kcal.mol-1): 0.889 0.889 43.230 45.008
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 52.810 58.772
G (kJ.mol-1 // kcal.mol-1) -12550.1 // -2999.5

QTAIM

Geometry in the CP search

Atom x y z
Mo 3.725447 3.566628 7.213457
Mo 4.803257 1.610428 9.645985
W 7.092080 3.870466 9.592354
O 2.928890 3.008677 5.761330
O 8.764316 3.448783 9.269427
O 6.530888 2.189067 10.397742
O 3.799165 1.593536 11.075953
O 7.062305 4.937619 10.980627
O 2.683605 4.770979 7.924979
O 5.311466 3.404827 8.717587
O 6.971579 5.221585 8.106525
O 3.468933 1.921499 8.243643
O 5.148708 4.505500 6.306926
O 5.242849 -0.030674 9.224229
H 5.873780 4.792036 6.950818
H 7.857029 5.481642 7.784912

Total CPs

Type CP Number
3,-3 16
3,-1 18
3,+1 3

CP type: (3,-3) Atom

CP # x y z rho
1 3.725447 3.566628 7.213457 0.1240651E+06
2 4.803257 1.610428 9.645985 0.1240649E+06
3 7.092080 3.870466 9.592354 0.4361416E+07
4 2.928890 3.008677 5.761330 0.3193933E+03
5 8.764316 3.448783 9.269427 0.3192755E+03
6 6.530888 2.189067 10.397742 0.3190109E+03
7 3.799165 1.593536 11.075953 0.3193832E+03
8 7.062305 4.937619 10.980627 0.3192720E+03
9 2.683605 4.770979 7.924979 0.3193858E+03
10 5.311466 3.404827 8.717587 0.3188590E+03
11 6.971579 5.221585 8.106525 0.3186690E+03
12 3.468933 1.921499 8.243643 0.3190498E+03
13 5.148708 4.505500 6.306926 0.3187947E+03
14 5.242849 -0.030674 9.224229 0.3193804E+03
15 5.873780 4.792036 6.950818 0.4279293E+00
16 7.857029 5.481642 7.784912 0.4706207E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
17 5.711209 4.727335 6.809802 0.3051550E+00 -0.1525349E+01 0.5197418E+01 -0.6248536E+01 0.5536060E-02 0.1429084E+00 -0.6671539E+00 -0.5242455E+00
19 6.780984 2.978467 10.009812 0.1438598E+00 0.5410908E+00 0.1060072E+01 0.5030086E+01 0.8073827E-01 0.2035874E+00 -0.2719020E+00 -0.6831466E-01
20 3.608087 2.704237 7.764039 0.1316976E+00 0.4849503E+00 0.8470694E+00 0.4844092E+01 0.7275767E-01 0.1787061E+00 -0.2361745E+00 -0.5746848E-01
21 3.302989 3.265926 6.437397 0.2206111E+00 0.8369587E+00 0.2665510E+01 0.6631646E+01 0.3312277E-01 0.3707603E+00 -0.5322810E+00 -0.1615207E+00
22 3.167074 4.211369 7.593520 0.2241787E+00 0.7873136E+00 0.2599573E+01 0.7240845E+01 0.4235074E-02 0.3687529E+00 -0.5406774E+00 -0.1719245E+00
24 5.070462 2.545103 9.162891 0.1005057E+00 0.3544355E+00 0.4393989E+00 0.4224028E+01 0.9631462E-01 0.1214536E+00 -0.1542984E+00 -0.3284476E-01
25 4.558789 3.486471 7.987413 0.7309123E-01 0.2946578E+00 0.2457627E+00 0.2988161E+01 0.3450676E-01 0.8579651E-01 -0.9792856E-01 -0.1213205E-01
26 6.156670 3.629981 9.121566 0.1140060E+00 0.4396172E+00 0.6380415E+00 0.4201633E+01 0.1010735E+00 0.1502325E+00 -0.1905606E+00 -0.4032815E-01
28 7.995817 3.641252 9.414859 0.2331817E+00 0.8684209E+00 0.2969280E+01 0.7009822E+01 0.3209832E-01 0.3983816E+00 -0.5796581E+00 -0.1812764E+00
29 7.046175 4.576409 8.804031 0.1227980E+00 0.4561098E+00 0.7508660E+00 0.4583483E+01 0.1224824E+00 0.1631255E+00 -0.2122235E+00 -0.4909800E-01
30 4.111079 1.793128 8.903964 0.1310248E+00 0.4788691E+00 0.8363101E+00 0.4863912E+01 0.7239345E-01 0.1768606E+00 -0.2340039E+00 -0.5714330E-01
31 4.266003 1.602375 10.411026 0.2222468E+00 0.7914428E+00 0.2573305E+01 0.7099910E+01 0.2454241E-01 0.3660394E+00 -0.5342180E+00 -0.1681786E+00
32 4.490079 4.059937 6.759099 0.1418021E+00 0.5057243E+00 0.9789379E+00 0.5254166E+01 0.1145519E+00 0.1950024E+00 -0.2635737E+00 -0.6857129E-01
33 6.232206 4.925790 7.321706 0.5138867E-01 0.1327242E+00 0.1175039E+00 0.3687868E+01 0.4372844E-01 0.4251525E-01 -0.5184945E-01 -0.9334203E-02
34 7.075967 4.448478 10.344059 0.2357478E+00 0.8442942E+00 0.2935878E+01 0.7342861E+01 0.1957637E-01 0.3990297E+00 -0.5869858E+00 -0.1879561E+00
35 7.656318 5.420354 7.860258 0.3374544E+00 -0.1713808E+01 0.6390406E+01 -0.6576721E+01 0.6124212E-02 0.1840003E+00 -0.7964526E+00 -0.6124523E+00
36 5.039964 0.733770 9.418088 0.2203062E+00 0.7967232E+00 0.2555529E+01 0.6950514E+01 0.3261734E-01 0.3635220E+00 -0.5278633E+00 -0.1643412E+00
37 5.711073 1.929662 10.030107 0.1275937E+00 0.4671611E+00 0.7868939E+00 0.4770112E+01 0.8065418E-01 0.1707106E+00 -0.2246310E+00 -0.5392035E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
18 4.349607 2.787831 8.339753 0.3931197E-01 0.1636964E+00 0.3472650E-01 0.1913295E+01 -0.3102455E+01 0.4033272E-01 -0.3974134E-01 0.5913875E-03
23 5.830805 2.714441 9.552346 0.4376405E-01 0.1777447E+00 0.4157740E-01 0.2107070E+01 -0.3206618E+01 0.4522915E-01 -0.4602211E-01 -0.7929620E-03
27 5.837982 4.313871 7.783475 0.1473576E-01 0.6899397E-01 0.4202124E-02 0.8846191E+00 -0.1574065E+01 0.1404205E-01 -0.1083561E-01 0.3206440E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 21 1 4 1.747709 1.747749 21
2 22 1 9 1.744178 1.744228 21
3 25 1 10 2.191813 2.192488 25
4 20 1 12 1.957941 1.958537 23
5 32 1 13 1.931049 1.932082 23
6 28 2 5 1.754557 1.754580 21
7 19 2 6 1.946969 1.947345 23
8 34 2 8 1.751286 1.751299 21
9 26 2 10 2.037799 2.038033 25
10 29 2 11 2.011897 2.012459 24
11 37 3 6 1.970957 1.971532 23
12 31 3 7 1.747367 1.747387 21
13 24 3 10 2.083283 2.083333 25
14 30 3 12 1.960548 1.961265 23
15 36 3 14 1.750524 1.750553 20
16 33 11 15 1.650858 1.651436 21
17 35 11 16 0.977286 0.977409 19
18 17 13 15 1.011152 1.011252 16

Timing

Factor
Cpu 2091.37
System 186.31
Elapsed 2376.62


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