GENERAL INFO

Title: /PMoW P00Mo01W02O09-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115176
Program: ADF 2019
Author: Buils, Jordi
Formula: MoO9W2
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 0.74
System 0.03
Elapsed 0.81

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

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.44
System 0.04
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -82.8643 eV
Kinetic Energy 90.4288 eV
Coulomb (Steric+OrbInt) Energy -31.8223 eV
XC Energy -74.4843 eV
Solvation -1.3753 eV
Total Bonding Energy -100.1174 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000017518
Orthogonalized Fragments: 0.00013236543065
SCF: 0.00010545977617

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
1.37776146 0.73032579 0.20091060 1.57224918

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.82928961 2.06777303 -0.57221137 -1.76132840 -2.37343692 3.59061801

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.764805 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.107 34.191 41.601 120.899
Internal Energy (kcal.mol-1): 0.889 0.889 24.409 26.187
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 38.167 44.129
G (kJ.mol-1 // kcal.mol-1) -9698.6 // -2318

QTAIM

Geometry in the CP search

Atom x y z
O -2.538705 -0.690902 -1.020221
O -0.915661 1.809527 -0.245829
O 0.534509 -0.788081 -1.036320
O -1.067711 -3.187106 -0.294141
O 1.722403 1.888248 -1.681026
O 1.735425 1.097953 0.953372
O -3.528854 2.056419 -1.652768
O -3.559399 1.255698 1.005366
O -1.052835 -2.417540 -2.960966
W -2.672324 1.130621 -0.472064
W -1.031605 -1.813877 -1.342219
Mo 0.822857 1.033040 -0.497384

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 -2.538705 -0.690902 -1.020221 0.3188419E+03
2 -0.915661 1.809527 -0.245829 0.3189054E+03
3 0.534509 -0.788081 -1.036320 0.3189038E+03
4 -1.067711 -3.187106 -0.294141 0.3194023E+03
5 1.722403 1.888248 -1.681026 0.3195593E+03
6 1.735425 1.097953 0.953372 0.3195603E+03
7 -3.528854 2.056419 -1.652768 0.3194024E+03
8 -3.559399 1.255698 1.005366 0.3194027E+03
9 -1.052835 -2.417540 -2.960966 0.3194024E+03
10 -2.672324 1.130621 -0.472064 0.4361414E+07
11 -1.031605 -1.813877 -1.342219 0.4361414E+07
12 0.822857 1.033040 -0.497384 0.1240642E+06

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
13 -1.826400 -1.205473 -1.167573 0.1499924E+00 0.6335894E+00 0.1279751E+01 0.4605258E+01 0.2257044E-01 0.2271750E+00 -0.2959527E+00 -0.6877765E-01
15 -0.100475 1.429974 -0.369215 0.1359410E+00 0.5751616E+00 0.1021876E+01 0.4306000E+01 0.2205737E-01 0.1990538E+00 -0.2543173E+00 -0.5526344E-01
16 0.656128 0.074608 -0.781026 0.1357804E+00 0.5744606E+00 0.1019289E+01 0.4302770E+01 0.2178572E-01 0.1987339E+00 -0.2538527E+00 -0.5511877E-01
17 -1.730749 1.481848 -0.355253 0.1544079E+00 0.6462110E+00 0.1351660E+01 0.4739013E+01 0.2174116E-01 0.2353019E+00 -0.3090511E+00 -0.7374919E-01
18 -1.051149 -2.561205 -0.775267 0.2507908E+00 0.8853427E+00 0.3316342E+01 0.7762850E+01 0.1256292E-01 0.4339231E+00 -0.6465104E+00 -0.2125874E+00
19 -1.043111 -2.144218 -2.220280 0.2508607E+00 0.8853691E+00 0.3318150E+01 0.7766221E+01 0.1231701E-01 0.4340603E+00 -0.6467784E+00 -0.2127181E+00
20 1.314583 1.069296 0.280213 0.2418675E+00 0.8283129E+00 0.3015749E+01 0.7811141E+01 0.4888726E-02 0.4076384E+00 -0.6081985E+00 -0.2005601E+00
21 1.307558 1.492666 -1.131071 0.2419132E+00 0.8287553E+00 0.3018936E+01 0.7809433E+01 0.4387303E-02 0.4077971E+00 -0.6084053E+00 -0.2006082E+00
22 -2.587760 0.160974 -0.763638 0.1499670E+00 0.6334794E+00 0.1279249E+01 0.4604760E+01 0.2227654E-01 0.2271224E+00 -0.2958750E+00 -0.6875258E-01
23 -3.155818 1.200211 0.328993 0.2508263E+00 0.8851398E+00 0.3316395E+01 0.7766459E+01 0.1234285E-01 0.4339567E+00 -0.6466284E+00 -0.2126718E+00
24 -0.203363 -1.256930 -1.176260 0.1543204E+00 0.6461570E+00 0.1350596E+01 0.4734936E+01 0.2198989E-01 0.2351725E+00 -0.3088058E+00 -0.7363326E-01
25 -3.139250 1.634081 -1.111312 0.2509170E+00 0.8859001E+00 0.3320972E+01 0.7764473E+01 0.1239221E-01 0.4342561E+00 -0.6470373E+00 -0.2127811E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
14 -0.956136 0.119782 -0.767318 0.8953439E-02 0.2808203E-01 0.6109686E-03 0.9473297E+00 -0.1366505E+01 0.5788794E-02 -0.4557081E-02 0.1231713E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 22 1 3 1.906902 1.907146 23
2 13 1 4 1.906858 1.907100 23
3 17 2 3 1.896829 1.897040 23
4 15 2 6 1.920588 1.920887 23
5 25 3 10 1.727659 1.727727 21
6 23 3 11 1.727815 1.727886 21
7 24 4 5 1.896983 1.897195 23
8 18 4 7 1.727868 1.727938 21
9 19 4 12 1.727773 1.727842 21
10 16 5 6 1.920957 1.921256 23
11 21 6 8 1.715101 1.715183 21
12 20 6 9 1.715134 1.715220 21

Timing

Factor
Cpu 864.34
System 99.00
Elapsed 1010.75


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