GENERAL INFO

Title: /PMoW P00Mo01W01O07-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115154
Program: ADF 2019
Author: Buils, Jordi
Formula: H2MoO7W
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: 0
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 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.75
System 0.02
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.02
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -59.7200 eV
Kinetic Energy 73.4354 eV
Coulomb (Steric+OrbInt) Energy -33.3019 eV
XC Energy -60.3216 eV
Solvation -1.1513 eV
Total Bonding Energy -81.0594 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000013542
Orthogonalized Fragments: 0.00007208853991
SCF: 0.00007186445951

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
2.74759250 -4.13117242 -0.19543621 4.96528402

Quadrupole moment

XX YY ZZ XY XZ YZ
11.63902783 15.70706296 15.46038619 -24.13462539 14.69876116 12.49559756

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.088232 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.819 31.868 39.116 114.803
Internal Energy (kcal.mol-1): 0.889 0.889 31.050 32.828
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 32.943 38.905
G (kJ.mol-1 // kcal.mol-1) -7824.4 // -1870.1

QTAIM

Geometry in the CP search

Atom x y z
W -1.087788 3.046400 -0.556042
O -2.137221 4.344398 -0.089450
O -1.854375 2.247360 -2.086009
O 0.655862 3.709900 -0.874200
O 2.331000 5.613408 -2.408943
O 3.547422 4.579189 0.021488
O 1.263321 6.496336 0.012666
O -1.020867 1.918653 0.756407
Mo 1.932134 5.136076 -0.801141
H 3.621786 4.771883 0.982230
H -1.753975 1.276495 -2.186105

Total CPs

Type CP Number
3,-3 11
3,-1 10

CP type: (3,-3) Atom

CP # x y z rho
1 -1.087788 3.046400 -0.556042 0.4361416E+07
2 -2.137221 4.344398 -0.089450 0.3193662E+03
3 -1.854375 2.247360 -2.086009 0.3187123E+03
4 0.655862 3.709900 -0.874200 0.3188326E+03
5 2.331000 5.613408 -2.408943 0.3195044E+03
6 3.547422 4.579189 0.021488 0.3188086E+03
7 1.263321 6.496336 0.012666 0.3195170E+03
8 -1.020867 1.918653 0.756407 0.3193707E+03
9 1.932134 5.136076 -0.801141 0.1240649E+06
10 3.621786 4.771883 0.982230 0.4548760E+00
11 -1.753975 1.276495 -2.186105 0.4529291E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
12 -1.657456 3.749321 -0.300720 0.2467728E+00 0.8819725E+00 0.3236762E+01 0.7585548E+01 0.1512458E-01 0.4257556E+00 -0.6310181E+00 -0.2052625E+00
13 2.145015 5.393995 -1.662623 0.2359718E+00 0.8226859E+00 0.2887464E+01 0.7547667E+01 0.1272067E-01 0.3958376E+00 -0.5860037E+00 -0.1901661E+00
14 2.774175 4.855549 -0.342335 0.1515552E+00 0.5727165E+00 0.1188448E+01 0.5183519E+01 0.1125139E+00 0.2191480E+00 -0.2951169E+00 -0.7596890E-01
15 -0.160949 3.410876 -0.720523 0.1551604E+00 0.6589609E+00 0.1397282E+01 0.4685128E+01 0.1357202E-01 0.2384650E+00 -0.3121897E+00 -0.7372476E-01
16 -1.774243 1.492337 -2.160566 0.3297853E+00 -0.1760235E+01 0.6342177E+01 -0.6162562E+01 0.2379980E-02 0.1586091E+00 -0.7572769E+00 -0.5986678E+00
17 1.573497 5.866555 -0.366649 0.2377918E+00 0.8410352E+00 0.2994266E+01 0.7478143E+01 0.9007842E-02 0.4022301E+00 -0.5942015E+00 -0.1919713E+00
18 3.601232 4.730512 0.767325 0.3293197E+00 -0.1734252E+01 0.6279051E+01 -0.6240182E+01 0.2382484E-02 0.1618766E+00 -0.7573162E+00 -0.5954395E+00
19 -1.487659 2.594612 -1.360145 0.1635923E+00 0.6308973E+00 0.1443951E+01 0.5344731E+01 0.1056795E+00 0.2456486E+00 -0.3335728E+00 -0.8792425E-01
20 1.249642 4.392595 -0.834907 0.1370616E+00 0.5871994E+00 0.1065271E+01 0.4275829E+01 0.1520990E-01 0.2024818E+00 -0.2581637E+00 -0.5568190E-01
21 -1.052726 2.436196 0.157445 0.2476309E+00 0.8888416E+00 0.3285198E+01 0.7570598E+01 0.1337137E-01 0.4285179E+00 -0.6348254E+00 -0.2063075E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 12 1 2 1.733151 1.733220 21
2 19 1 3 1.888629 1.889861 23
3 15 1 4 1.892558 1.892766 23
4 21 1 8 1.731708 1.731770 21
5 16 3 11 0.981162 0.981389 17
6 20 4 9 1.915251 1.915518 23
7 13 5 9 1.723938 1.724020 21
8 14 6 9 1.896312 1.897552 23
9 18 6 10 0.982693 0.982923 17
10 17 7 9 1.720436 1.720503 21

Timing

Factor
Cpu 562.18
System 77.02
Elapsed 672.49


Report data Creative Commons License
This HTML file Creative Commons License