GENERAL INFO

Title: /PMoW P00Mo00W02O07-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115123
Program: ADF 2019
Author: Buils, Jordi
Formula: HO7W2
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 0.34
System 0.02
Elapsed 0.40

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 1.33
System 0.04
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -61.6753 eV
Kinetic Energy 75.0502 eV
Coulomb (Steric+OrbInt) Energy -24.8255 eV
XC Energy -68.9007 eV
Solvation -2.9285 eV
Total Bonding Energy -83.2798 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000011255
Orthogonalized Fragments: 0.00007715794764
SCF: 0.00009392597086

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
8.09650258 -16.97647864 5.86051625 19.70024953

Quadrupole moment

XX YY ZZ XY XZ YZ
24.50449801 23.12702919 8.88908295 -50.89653002 29.53453717 26.39203201

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.817420 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.399 32.254 37.942 114.595
Internal Energy (kcal.mol-1): 0.889 0.889 24.876 26.653
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 31.980 37.941
G (kJ.mol-1 // kcal.mol-1) -8064.2 // -1927.4

QTAIM

Geometry in the CP search

Atom x y z
W -1.128043 3.062752 -0.556541
W 1.937179 5.131204 -0.820638
O -2.224788 4.338150 -0.027372
O -1.777381 2.341311 -2.031304
O 0.667175 3.761737 -0.893596
O 2.368078 5.590463 -2.441930
O 3.536368 4.570865 0.028741
O 1.272926 6.522479 -0.024708
O -1.066071 1.820737 0.695822
H 3.618955 4.753801 0.988625

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 -1.128043 3.062752 -0.556541 0.4361417E+07
2 1.937179 5.131204 -0.820638 0.4361417E+07
3 -2.224788 4.338150 -0.027372 0.3192292E+03
4 -1.777381 2.341311 -2.031304 0.3192226E+03
5 0.667175 3.761737 -0.893596 0.3187511E+03
6 2.368078 5.590463 -2.441930 0.3193313E+03
7 3.536368 4.570865 0.028741 0.3187019E+03
8 1.272926 6.522479 -0.024708 0.3193480E+03
9 -1.066071 1.820737 0.695822 0.3192243E+03
10 3.618955 4.753801 0.988625 0.4547265E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
11 -0.179374 3.442861 -0.730947 0.1302127E+00 0.5752754E+00 0.9928086E+00 0.4007066E+01 0.9463542E-02 0.1919279E+00 -0.2400368E+00 -0.4810899E-01
12 2.778184 4.845285 -0.343995 0.1607145E+00 0.6210491E+00 0.1390585E+01 0.5271235E+01 0.1049816E+00 0.2399122E+00 -0.3245621E+00 -0.8464991E-01
13 -1.097515 2.390760 0.120299 0.2269911E+00 0.8262605E+00 0.2732511E+01 0.7044406E+01 0.1308051E-01 0.3802315E+00 -0.5538979E+00 -0.1736664E+00
14 1.576796 5.886800 -0.391160 0.2453055E+00 0.8858206E+00 0.3238304E+01 0.7477899E+01 0.1238316E-01 0.4236400E+00 -0.6258248E+00 -0.2021848E+00
15 -1.723415 3.750410 -0.270198 0.2277998E+00 0.8309528E+00 0.2762249E+01 0.7046268E+01 0.1288560E-01 0.3824553E+00 -0.5571724E+00 -0.1747171E+00
16 -1.481606 2.671903 -1.352414 0.2266807E+00 0.8246655E+00 0.2721239E+01 0.7041949E+01 0.1310113E-01 0.3794131E+00 -0.5526598E+00 -0.1732467E+00
17 1.250138 4.406805 -0.855131 0.1651208E+00 0.6983972E+00 0.1584859E+01 0.4903584E+01 0.1291876E-01 0.2590933E+00 -0.3435872E+00 -0.8449397E-01
18 2.169591 5.382243 -1.699182 0.2429105E+00 0.8675874E+00 0.3117757E+01 0.7511219E+01 0.1495128E-01 0.4161245E+00 -0.6153522E+00 -0.1992277E+00
19 3.597053 4.714540 0.774429 0.3305155E+00 -0.1752769E+01 0.6336282E+01 -0.6211666E+01 0.1940163E-02 0.1615225E+00 -0.7612373E+00 -0.5997148E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 15 1 2 1.763380 1.763468 23
2 16 1 3 1.765516 1.765601 22
3 11 1 4 1.955758 1.955940 23
4 13 1 8 1.764895 1.764984 23
5 17 4 9 1.869138 1.869335 23
6 18 5 9 1.739304 1.739365 21
7 12 6 9 1.895476 1.896682 23
8 19 6 10 0.980644 0.980862 17
9 14 7 9 1.735045 1.735098 21

Timing

Factor
Cpu 550.71
System 71.57
Elapsed 657.03


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