GENERAL INFO

Title: /SiW Si00W02O07-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115028
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 0.36
System 0.02
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 1.31
System 0.06
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -61.6958 eV
Kinetic Energy 75.1907 eV
Coulomb (Steric+OrbInt) Energy -24.9250 eV
XC Energy -68.9158 eV
Solvation -2.9248 eV
Total Bonding Energy -83.2707 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000011256
Orthogonalized Fragments: 0.00007710628881
SCF: 0.00009390871125

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
8.25243243 -17.16126740 5.76648456 19.89633343

Quadrupole moment

XX YY ZZ XY XZ YZ
25.62695788 23.67375350 8.41512943 -52.25667614 28.91697670 26.62971826

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.819471 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.399 32.237 36.239 112.875
Internal Energy (kcal.mol-1): 0.889 0.889 24.290 26.067
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 29.975 35.936
G (kJ.mol-1 // kcal.mol-1) -8063.7 // -1927.3

QTAIM

Geometry in the CP search

Atom x y z
W -1.124566 3.067611 -0.565660
W 1.931424 5.125823 -0.803764
O -2.225362 4.375353 -0.133481
O -1.743015 2.271376 -2.014480
O 0.685424 3.735259 -0.895734
O 2.309555 5.652763 -2.417563
O 3.563453 4.573801 -0.013507
O 1.257189 6.472207 0.058468
O -1.104901 1.893432 0.751696
H 3.655109 4.725815 0.951212

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 -1.124566 3.067611 -0.565660 0.4361417E+07
2 1.931424 5.125823 -0.803764 0.4361417E+07
3 -2.225362 4.375353 -0.133481 0.3192301E+03
4 -1.743015 2.271376 -2.014480 0.3192233E+03
5 0.685424 3.735259 -0.895734 0.3187583E+03
6 2.309555 5.652763 -2.417563 0.3193322E+03
7 3.563453 4.573801 -0.013507 0.3187079E+03
8 1.257189 6.472207 0.058468 0.3193490E+03
9 -1.104901 1.893432 0.751696 0.3192249E+03
10 3.655109 4.725815 0.951212 0.4546762E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
11 -0.168171 3.431468 -0.736162 0.1299146E+00 0.5724492E+00 0.9843082E+00 0.4011496E+01 0.9962831E-02 0.1910906E+00 -0.2390689E+00 -0.4797829E-01
12 2.790327 4.842930 -0.358335 0.1608982E+00 0.6202886E+00 0.1391145E+01 0.5287756E+01 0.1057861E+00 0.2400454E+00 -0.3250187E+00 -0.8497325E-01
13 -1.461505 2.636395 -1.347581 0.2269133E+00 0.8253353E+00 0.2727144E+01 0.7048271E+01 0.1311123E-01 0.3799387E+00 -0.5535435E+00 -0.1736048E+00
14 -1.116907 2.432287 0.146291 0.2270487E+00 0.8264238E+00 0.2733931E+01 0.7045988E+01 0.1304941E-01 0.3803612E+00 -0.5541164E+00 -0.1737552E+00
15 -1.722183 3.772789 -0.331709 0.2279305E+00 0.8313448E+00 0.2765727E+01 0.7049678E+01 0.1284720E-01 0.3827539E+00 -0.5576715E+00 -0.1749177E+00
16 2.135204 5.413523 -1.678161 0.2429428E+00 0.8678040E+00 0.3118908E+01 0.7511007E+01 0.1487599E-01 0.4162208E+00 -0.6154905E+00 -0.1992698E+00
17 3.631080 4.693364 0.735944 0.3303701E+00 -0.1749578E+01 0.6320277E+01 -0.6218434E+01 0.1914544E-02 0.1617218E+00 -0.7608381E+00 -0.5991163E+00
18 1.565578 5.857164 -0.338293 0.2452348E+00 0.8854757E+00 0.3235351E+01 0.7477216E+01 0.1239420E-01 0.4234499E+00 -0.6255308E+00 -0.2020809E+00
19 1.256670 4.390361 -0.848298 0.1652630E+00 0.6965204E+00 0.1582564E+01 0.4923857E+01 0.1358877E-01 0.2589853E+00 -0.3438406E+00 -0.8485525E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 15 1 2 1.763156 1.763243 23
2 13 1 3 1.765092 1.765178 22
3 11 1 4 1.957235 1.957430 23
4 14 1 8 1.764797 1.764885 23
5 19 4 9 1.869396 1.869611 23
6 16 5 9 1.739252 1.739313 21
7 12 6 9 1.895456 1.896615 23
8 17 6 10 0.980913 0.981134 17
9 18 7 9 1.735162 1.735216 21

Timing

Factor
Cpu 466.61
System 63.38
Elapsed 558.49


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