GENERAL INFO

Title: /PMoW P00Mo01W01O07-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115160
Program: ADF 2019
Author: Buils, Jordi
Formula: HMoO7W
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: -1
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 0.73
System 0.04
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.47
System 0.01
Elapsed 0.50

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -55.9824 eV
Kinetic Energy 75.7201 eV
Coulomb (Steric+OrbInt) Energy -34.5998 eV
XC Energy -64.1535 eV
Solvation -2.8454 eV
Total Bonding Energy -81.8610 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000013525
Orthogonalized Fragments: 0.00006958988028
SCF: 0.00006796710175

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
8.16098814 -16.36782994 5.46951908 19.08987227

Quadrupole moment

XX YY ZZ XY XZ YZ
21.55140275 24.46435123 7.26512041 -46.34470903 26.66789266 24.79330628

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.818915 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.812 31.847 29.640 105.299
Internal Energy (kcal.mol-1): 0.889 0.889 23.647 25.424
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 27.991 33.953
G (kJ.mol-1 // kcal.mol-1) -7920.9 // -1893.1

QTAIM

Geometry in the CP search

Atom x y z
W -1.118184 3.067346 -0.562080
O -2.214810 4.376875 -0.120507
O -1.737321 2.279917 -2.017333
O 0.683545 3.733946 -0.893512
O 2.310311 5.649050 -2.419994
O 3.558374 4.561903 -0.010306
O 1.259826 6.483540 0.044145
O -1.091419 1.886065 0.750286
Mo 1.927556 5.139332 -0.810449
H 3.626522 4.715525 0.956849

Total CPs

Type CP Number
3,-3 10
3,-1 9

CP type: (3,-3) Atom

CP # x y z rho
1 -1.118184 3.067346 -0.562080 0.4361417E+07
2 -2.214810 4.376875 -0.120507 0.3192280E+03
3 -1.737321 2.279917 -2.017333 0.3192202E+03
4 0.683545 3.733946 -0.893512 0.3188307E+03
5 2.310311 5.649050 -2.419994 0.3194619E+03
6 3.558374 4.561903 -0.010306 0.3187876E+03
7 1.259826 6.483540 0.044145 0.3194770E+03
8 -1.091419 1.886065 0.750286 0.3192223E+03
9 1.927556 5.139332 -0.810449 0.1240650E+06
10 3.626522 4.715525 0.956849 0.4575474E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
11 -0.165347 3.431187 -0.733312 0.1329067E+00 0.5806021E+00 0.1024267E+01 0.4108148E+01 0.1013664E-01 0.1961503E+00 -0.2471501E+00 -0.5099979E-01
12 -1.106577 2.428296 0.147080 0.2263712E+00 0.8248536E+00 0.2718404E+01 0.7024331E+01 0.1269288E-01 0.3788941E+00 -0.5515748E+00 -0.1726807E+00
13 -1.455339 2.640973 -1.347375 0.2259881E+00 0.8226573E+00 0.2703628E+01 0.7023227E+01 0.1280439E-01 0.3778474E+00 -0.5500305E+00 -0.1721831E+00
14 -1.713381 3.773444 -0.323091 0.2272729E+00 0.8299738E+00 0.2750771E+01 0.7027401E+01 0.1276648E-01 0.3813522E+00 -0.5552110E+00 -0.1738588E+00
15 2.131442 5.414233 -1.672369 0.2315954E+00 0.8110021E+00 0.2776865E+01 0.7421208E+01 0.1278326E-01 0.3859426E+00 -0.5691347E+00 -0.1831921E+00
16 2.776774 4.846733 -0.363513 0.1478704E+00 0.5600149E+00 0.1126362E+01 0.5088021E+01 0.1104356E+00 0.2120595E+00 -0.2841152E+00 -0.7205574E-01
17 3.607380 4.682665 0.739656 0.3306161E+00 -0.1727398E+01 0.6284239E+01 -0.6306101E+01 0.1924041E-02 0.1659814E+00 -0.7638121E+00 -0.5978307E+00
18 1.259807 4.404902 -0.849386 0.1513863E+00 0.6367916E+00 0.1291029E+01 0.4653288E+01 0.1336978E-01 0.2295975E+00 -0.2999972E+00 -0.7039965E-01
19 1.569473 5.860674 -0.354302 0.2336492E+00 0.8302139E+00 0.2888578E+01 0.7356939E+01 0.8377839E-02 0.3928620E+00 -0.5781706E+00 -0.1853085E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 14 1 2 1.764212 1.764299 23
2 13 1 3 1.766674 1.766757 22
3 11 1 4 1.949469 1.949677 23
4 12 1 8 1.765912 1.765999 23
5 18 4 9 1.878716 1.878994 23
6 15 5 9 1.731170 1.731242 21
7 16 6 9 1.906101 1.907314 23
8 17 6 10 0.981648 0.981863 17
9 19 7 9 1.727162 1.727219 21

Timing

Factor
Cpu 466.83
System 68.97
Elapsed 564.29


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