GENERAL INFO

Title: /PMoW P00Mo02W01O10-0H-iso-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115130
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo2O10W
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 0.75
System 0.02
Elapsed 0.80

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 1.32
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -76.0603 eV
Kinetic Energy 108.8585 eV
Coulomb (Steric+OrbInt) Energy -51.7632 eV
XC Energy -89.7264 eV
Solvation -6.6940 eV
Total Bonding Energy -115.3854 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000020853
Orthogonalized Fragments: 0.00008127510502
SCF: 0.00007505441053

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
-37.89556177 -50.89281683 -119.75742905 135.52857344

Quadrupole moment

XX YY ZZ XY XZ YZ
584.09232272 -253.22728200 -527.07850381 335.20655797 -715.81149188 -919.29888069

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.807333 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.743 34.949 44.837 124.530
Internal Energy (kcal.mol-1): 0.889 0.889 25.340 27.117
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 39.111 45.072
G (kJ.mol-1 // kcal.mol-1) -11172.4 // -2670.3

QTAIM

Geometry in the CP search

Atom x y z
Mo 2.884512 2.040273 12.360838
Mo 3.622850 5.301347 10.812380
W 4.387124 8.287275 12.847124
O 2.891888 5.718155 9.293962
O 5.283218 4.914075 10.504570
O 4.557929 1.501130 12.392447
O 2.281703 2.126092 14.012488
O 3.509119 6.783143 11.976766
O 4.759987 9.544819 11.664678
O 5.893916 7.784446 13.617764
O 3.318281 8.964915 14.079779
O 2.725167 3.825152 11.525305
O 1.920706 0.876277 11.458092

Total CPs

Type CP Number
3,-3 13
3,-1 12

CP type: (3,-3) Atom

CP # x y z rho
1 2.884512 2.040273 12.360838 0.1240648E+06
2 3.622850 5.301347 10.812380 0.1240650E+06
3 4.387124 8.287275 12.847124 0.4361417E+07
4 2.891888 5.718155 9.293962 0.3194394E+03
5 5.283218 4.914075 10.504570 0.3194555E+03
6 4.557929 1.501130 12.392447 0.3193390E+03
7 2.281703 2.126092 14.012488 0.3193337E+03
8 3.509119 6.783143 11.976766 0.3188264E+03
9 4.759987 9.544819 11.664678 0.3192222E+03
10 5.893916 7.784446 13.617764 0.3192219E+03
11 3.318281 8.964915 14.079779 0.3192211E+03
12 2.725167 3.825152 11.525305 0.3189041E+03
13 1.920706 0.876277 11.458092 0.3193302E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
14 2.369893 1.416309 11.879806 0.2148776E+00 0.7696824E+00 0.2393997E+01 0.6901658E+01 0.1036268E-01 0.3496172E+00 -0.5068139E+00 -0.1571967E+00
15 2.562671 2.083761 13.244015 0.2148333E+00 0.7701180E+00 0.2394431E+01 0.6895385E+01 0.1112210E-01 0.3496138E+00 -0.5066982E+00 -0.1570843E+00
16 2.814513 2.977655 11.921258 0.1170259E+00 0.5062802E+00 0.7582633E+00 0.3810883E+01 0.8418121E-02 0.1647706E+00 -0.2029712E+00 -0.3820059E-01
17 3.778544 1.750050 12.378687 0.2157863E+00 0.7760769E+00 0.2428155E+01 0.6893105E+01 0.1046137E-01 0.3522453E+00 -0.5104714E+00 -0.1582261E+00
18 4.512065 5.094084 10.645544 0.2306408E+00 0.8187472E+00 0.2797127E+01 0.7300570E+01 0.5705655E-02 0.3855129E+00 -0.5663390E+00 -0.1808261E+00
19 3.811326 8.655658 13.514161 0.2259608E+00 0.8223885E+00 0.2702657E+01 0.7024112E+01 0.1269791E-01 0.3777543E+00 -0.5499114E+00 -0.1721572E+00
20 3.160580 4.512914 11.190104 0.1564609E+00 0.6419785E+00 0.1348360E+01 0.4876436E+01 0.2030601E-01 0.2374367E+00 -0.3143788E+00 -0.7694208E-01
21 3.232992 5.524209 9.998124 0.2289223E+00 0.8039434E+00 0.2713959E+01 0.7342904E+01 0.7577272E-02 0.3799605E+00 -0.5589352E+00 -0.1789747E+00
22 3.931303 7.486115 12.380519 0.1340464E+00 0.5828554E+00 0.1036461E+01 0.4150918E+01 0.1104355E-01 0.1979503E+00 -0.2501867E+00 -0.5223643E-01
23 3.576948 6.088066 11.423980 0.1480959E+00 0.6204972E+00 0.1223770E+01 0.4603751E+01 0.1118748E-01 0.2224418E+00 -0.2897593E+00 -0.6731751E-01
24 5.202136 8.018085 13.264719 0.2265487E+00 0.8270278E+00 0.2728907E+01 0.7015022E+01 0.1218573E-01 0.3795721E+00 -0.5523872E+00 -0.1728151E+00
25 4.589757 8.968787 12.210005 0.2263005E+00 0.8256966E+00 0.2720511E+01 0.7013504E+01 0.1259504E-01 0.3789089E+00 -0.5513936E+00 -0.1724847E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 17 1 6 1.758409 1.758500 21
2 15 1 7 1.760311 1.760408 21
3 16 1 12 1.977194 1.977511 23
4 14 1 13 1.760329 1.760419 21
5 21 2 4 1.735980 1.736029 21
6 18 2 5 1.732499 1.732546 21
7 23 2 8 1.887974 1.888297 23
8 20 2 12 1.869023 1.869341 23
9 22 3 8 1.947005 1.947208 23
10 25 3 9 1.765962 1.766039 23
11 24 3 10 1.765544 1.765615 23
12 19 3 11 1.766652 1.766737 23

Timing

Factor
Cpu 1256.37
System 137.56
Elapsed 1460.17


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