GENERAL INFO

Title: /SiW Si00W02O07-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114960
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O7W2
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 0.34
System 0.03
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.02
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.03
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -65.4196 eV
Kinetic Energy 72.6233 eV
Coulomb (Steric+OrbInt) Energy -23.3097 eV
XC Energy -65.0551 eV
Solvation -1.2926 eV
Total Bonding Energy -82.4538 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000011273
Orthogonalized Fragments: 0.00006735806613
SCF: 0.00009282532677

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
2.21488603 -4.58740773 0.13318456 5.09585791

Quadrupole moment

XX YY ZZ XY XZ YZ
14.29487511 13.06912983 18.22518331 -28.58024330 18.03614125 14.28536820

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.085382 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.405 32.248 39.141 115.794
Internal Energy (kcal.mol-1): 0.889 0.889 31.075 32.853
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 33.014 38.975
G (kJ.mol-1 // kcal.mol-1) -7960.1 // -1902.5

QTAIM

Geometry in the CP search

Atom x y z
W -1.063080 3.014454 -0.535104
W 1.944433 5.096646 -0.823394
O -2.064088 4.290249 0.072013
O -1.920785 2.344643 -2.075449
O 0.690035 3.667804 -0.878356
O 2.418732 5.483791 -2.444359
O 3.524095 4.654996 0.107793
O 1.208060 6.502400 -0.137483
O -0.967114 1.792233 0.685470
H 3.586302 4.911261 1.052863
H -1.859387 1.381607 -2.253020

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 -1.063080 3.014454 -0.535104 0.4361416E+07
2 1.944433 5.096646 -0.823394 0.4361416E+07
3 -2.064088 4.290249 0.072013 0.3193720E+03
4 -1.920785 2.344643 -2.075449 0.3187104E+03
5 0.690035 3.667804 -0.878356 0.3187686E+03
6 2.418732 5.483791 -2.444359 0.3193669E+03
7 3.524095 4.654996 0.107793 0.3187109E+03
8 1.208060 6.502400 -0.137483 0.3193829E+03
9 -0.967114 1.792233 0.685470 0.3193776E+03
10 3.586302 4.911261 1.052863 0.4524318E+00
11 -1.859387 1.381607 -2.253020 0.4523886E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
12 -1.511831 2.630182 -1.347094 0.1645097E+00 0.6357635E+00 0.1465455E+01 0.5353489E+01 0.1055208E+00 0.2477753E+00 -0.3366097E+00 -0.8883440E-01
13 -1.606591 3.705254 -0.203544 0.2478362E+00 0.8845795E+00 0.3264368E+01 0.7617587E+01 0.1496761E-01 0.4281949E+00 -0.6352450E+00 -0.2070501E+00
14 1.267382 4.343068 -0.848035 0.1510889E+00 0.6460720E+00 0.1329457E+01 0.4571440E+01 0.1385118E-01 0.2307403E+00 -0.2999626E+00 -0.6922230E-01
15 1.545067 5.860749 -0.453415 0.2493937E+00 0.8972806E+00 0.3349481E+01 0.7588582E+01 0.1345438E-01 0.4332587E+00 -0.6421973E+00 -0.2089386E+00
16 -1.012259 2.352779 0.128831 0.2487480E+00 0.8919188E+00 0.3315221E+01 0.7601285E+01 0.1387611E-01 0.4311418E+00 -0.6393040E+00 -0.2081622E+00
17 -0.132259 3.373371 -0.713131 0.1510534E+00 0.6463514E+00 0.1329478E+01 0.4567677E+01 0.1301995E-01 0.2307388E+00 -0.2998897E+00 -0.6915091E-01
18 2.774824 4.875717 -0.303692 0.1644581E+00 0.6354278E+00 0.1464170E+01 0.5353515E+01 0.1064669E+00 0.2476451E+00 -0.3364333E+00 -0.8878819E-01
19 3.568937 4.855800 0.842700 0.3296052E+00 -0.1763606E+01 0.6352072E+01 -0.6145183E+01 0.2489083E-02 0.1576358E+00 -0.7561731E+00 -0.5985374E+00
20 2.200824 5.309024 -1.702434 0.2471664E+00 0.8793128E+00 0.3230670E+01 0.7628731E+01 0.1531487E-01 0.4260538E+00 -0.6322794E+00 -0.2062256E+00
21 -1.870824 1.595167 -2.210450 0.3295964E+00 -0.1763527E+01 0.6350213E+01 -0.6145186E+01 0.2517558E-02 0.1576289E+00 -0.7561396E+00 -0.5985107E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 13 1 2 1.731548 1.731619 21
2 12 1 3 1.885993 1.887260 23
3 17 1 4 1.902131 1.902337 23
4 16 1 8 1.729981 1.730046 21
5 21 3 11 0.981192 0.981419 17
6 14 4 9 1.902136 1.902350 23
7 20 5 9 1.732735 1.732807 21
8 18 6 9 1.886131 1.887395 23
9 19 6 10 0.981172 0.981403 17
10 15 7 9 1.728833 1.728897 21

Timing

Factor
Cpu 581.97
System 72.33
Elapsed 689.04


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