GENERAL INFO

Title: /PMoW P01Mo01W02O13-0H-iso-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115117
Program: ADF 2019
Author: Buils, Jordi
Formula: MoO13PW2
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: -3
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 0.59
System 0.03
Elapsed 0.66

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 1.34
System 0.03
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 -115.4957 eV
Kinetic Energy 128.8402 eV
Coulomb (Steric+OrbInt) Energy -13.8333 eV
XC Energy -131.8893 eV
Solvation -15.4046 eV
Total Bonding Energy -147.7826 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000022313
Orthogonalized Fragments: 0.00020776566620
SCF: 0.00012934652401

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
-0.77157190 -1.08992255 -5.05970502 5.23295989

Quadrupole moment

XX YY ZZ XY XZ YZ
9.37132514 2.49896230 1.13869487 11.33411000 1.64372728 -20.70543514

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.182637 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.538 34.828 75.563 155.930
Internal Energy (kcal.mol-1): 0.889 0.889 38.459 40.237
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 62.752 68.714
G (kJ.mol-1 // kcal.mol-1) -14282.5 // -3413.6

QTAIM

Geometry in the CP search

Atom x y z
O -2.009715 0.167426 -1.301172
O 1.132431 1.650169 -1.334183
O 0.877140 -1.813021 -1.299692
O -1.743560 -2.533633 0.187188
O 2.746553 -0.222720 -2.563001
O 3.065164 -0.227145 0.193019
O -1.195390 2.481085 -2.567464
O -1.313075 2.777064 0.190659
O -1.547947 -2.258102 -2.565079
O 0.006702 0.012053 0.098664
O 0.643048 -1.362567 2.300116
O -1.499697 0.112918 2.304011
O 0.849235 1.231070 2.314332
W -0.803131 1.675943 -1.055249
W 1.852930 -0.146767 -1.051547
Mo -1.058637 -1.538403 -1.049107
P -0.002149 -0.005270 2.055406

Total CPs

Type CP Number
3,-3 17
3,-1 19
3,+1 3

CP type: (3,-3) Atom

CP # x y z rho
1 -2.009715 0.167426 -1.301172 0.3190177E+03
2 1.132431 1.650169 -1.334183 0.3189627E+03
3 0.877140 -1.813021 -1.299692 0.3190176E+03
4 -1.743560 -2.533633 0.187188 0.3194688E+03
5 2.746553 -0.222720 -2.563001 0.3192751E+03
6 3.065164 -0.227145 0.193019 0.3193270E+03
7 -1.195390 2.481085 -2.567464 0.3192750E+03
8 -1.313075 2.777064 0.190659 0.3193271E+03
9 -1.547947 -2.258102 -2.565079 0.3194151E+03
10 0.006702 0.012053 0.098664 0.3189586E+03
11 0.643048 -1.362567 2.300116 0.3189360E+03
12 -1.499697 0.112918 2.304011 0.3189356E+03
13 0.849235 1.231070 2.314332 0.3189392E+03
14 -0.803131 1.675943 -1.055249 0.4361415E+07
15 1.852930 -0.146767 -1.051547 0.4361415E+07
16 -1.058637 -1.538403 -1.049107 0.1240646E+06
17 -0.002149 -0.005270 2.055406 0.2439919E+04

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
18 -1.317756 -1.919665 -1.861367 0.2209694E+00 0.8393253E+00 0.2663766E+01 0.6630857E+01 0.3477225E-01 0.3717811E+00 -0.5337310E+00 -0.1619498E+00
19 -1.426507 -2.072963 -0.387083 0.2332852E+00 0.8092600E+00 0.2811984E+01 0.7527839E+01 0.7370646E-02 0.3887091E+00 -0.5751033E+00 -0.1863941E+00
20 -0.037784 -1.666291 -1.171264 0.1275521E+00 0.4617497E+00 0.7694531E+00 0.4823393E+01 0.7304025E-01 0.1697583E+00 -0.2240792E+00 -0.5432088E-01
21 1.322674 -1.024502 -1.174449 0.1435496E+00 0.5280999E+00 0.1024615E+01 0.5135316E+01 0.7132343E-01 0.2010150E+00 -0.2700050E+00 -0.6898999E-01
22 -1.432802 0.866149 -1.177062 0.1433508E+00 0.5277379E+00 0.1022040E+01 0.5126981E+01 0.7088596E-01 0.2006939E+00 -0.2694533E+00 -0.6875943E-01
24 -1.013435 2.107757 -1.873941 0.2309259E+00 0.8870159E+00 0.2957256E+01 0.6752575E+01 0.3312144E-01 0.3974044E+00 -0.5730548E+00 -0.1756504E+00
25 -1.080274 2.274180 -0.380542 0.2430441E+00 0.8643133E+00 0.3120915E+01 0.7546584E+01 0.1791334E-02 0.4158277E+00 -0.6155772E+00 -0.1997494E+00
26 0.223945 1.647584 -1.193756 0.1401524E+00 0.5173186E+00 0.9729853E+00 0.5037203E+01 0.7101192E-01 0.1947964E+00 -0.2602631E+00 -0.6546674E-01
27 0.001748 0.002285 1.211599 0.8730876E-01 0.1174190E-01 0.5238615E-01 0.1008411E+03 0.4779286E-02 0.5129310E-01 -0.9965073E-01 -0.4835762E-01
28 -0.381378 0.809484 -0.451665 0.8329926E-01 0.3137911E+00 0.3020840E+00 0.3489054E+01 0.3382640E-01 0.9791662E-01 -0.1173854E+00 -0.1946883E-01
29 0.261290 -0.559386 2.149442 0.2163811E+00 0.9079903E+00 0.2943702E+01 0.5918760E+01 0.7643887E-01 0.3752557E+00 -0.5235139E+00 -0.1482582E+00
30 0.891588 -0.063923 -0.449874 0.8327347E-01 0.3135761E+00 0.3017966E+00 0.3489646E+01 0.3373306E-01 0.9785723E-01 -0.1173205E+00 -0.1946322E-01
32 -0.505493 -0.733460 -0.456373 0.7569141E-01 0.2786181E+00 0.2377860E+00 0.3349769E+01 0.3538376E-01 0.8532410E-01 -0.1009937E+00 -0.1566959E-01
33 0.345433 0.499461 2.155470 0.2160815E+00 0.9035427E+00 0.2925188E+01 0.5934177E+01 0.7586997E-01 0.3739981E+00 -0.5221104E+00 -0.1481124E+00
34 2.332184 -0.187394 -1.869857 0.2309465E+00 0.8867970E+00 0.2957242E+01 0.6755246E+01 0.3326601E-01 0.3974050E+00 -0.5731107E+00 -0.1757057E+00
35 2.511558 -0.190530 -0.377564 0.2430313E+00 0.8641973E+00 0.3120455E+01 0.7546933E+01 0.1898087E-02 0.4157845E+00 -0.6155197E+00 -0.1997352E+00
36 -1.544509 -0.632651 -1.172133 0.1281134E+00 0.4642315E+00 0.7778231E+00 0.4832843E+01 0.7286050E-01 0.1708535E+00 -0.2256491E+00 -0.5479563E-01
38 -0.613547 0.043010 2.151026 0.2163844E+00 0.9079716E+00 0.2944004E+01 0.5919032E+01 0.7644382E-01 0.3752583E+00 -0.5235237E+00 -0.1482654E+00
39 1.456937 0.801420 -1.192011 0.1398728E+00 0.5163079E+00 0.9685981E+00 0.5030291E+01 0.7092652E-01 0.1942671E+00 -0.2594572E+00 -0.6519012E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
23 -0.939923 -0.038813 -0.688508 0.3887471E-01 0.1527810E+00 0.3033955E-01 0.2012128E+01 -0.3301454E+01 0.3827246E-01 -0.3834967E-01 -0.7720816E-04
31 0.531212 0.773133 -0.698625 0.4056812E-01 0.1600678E+00 0.3468263E-01 0.2061978E+01 -0.4237021E+01 0.4043031E-01 -0.4084367E-01 -0.4133626E-03
37 0.297928 -0.890511 -0.687567 0.3888515E-01 0.1530062E+00 0.3042713E-01 0.2010067E+01 -0.3298743E+01 0.3831573E-01 -0.3837991E-01 -0.6417958E-04

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 22 1 3 1.947291 1.947747 23
2 36 1 4 1.969248 1.969846 23
3 26 2 3 1.955727 1.956229 23
4 39 2 6 1.956522 1.957023 23
5 24 3 10 1.757531 1.757566 21
6 25 3 11 1.739194 1.739259 21
7 28 3 13 2.180797 2.181595 25
8 20 4 5 1.971153 1.971759 23
9 19 4 7 1.728592 1.728668 21
10 18 4 12 1.748017 1.748070 21
11 32 4 13 2.203687 2.204651 25
12 21 5 6 1.946830 1.947286 23
13 34 6 8 1.757506 1.757541 21
14 35 6 9 1.739228 1.739291 21
15 30 6 13 2.181001 2.181790 25
16 27 13 14 1.956839 1.956856 24
17 29 14 15 1.522635 1.522729 19
18 38 14 16 1.522637 1.522731 19
19 33 14 17 1.523297 1.523392 21

Timing

Factor
Cpu 2002.46
System 160.65
Elapsed 2693.42


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