GENERAL INFO

Title: /SiW Si00W03O09-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114964
Program: ADF 2019
Author: Buils, Jordi
Formula: O9W3
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 1.35
System 0.02
Elapsed 1.42

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.52

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -88.4500 eV
Kinetic Energy 88.9537 eV
Coulomb (Steric+OrbInt) Energy -21.2759 eV
XC Energy -79.1388 eV
Solvation -1.4976 eV
Total Bonding Energy -101.4085 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000015253
Orthogonalized Fragments: 0.00013336328908
SCF: 0.00013195536727

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
-0.00328877 0.00088195 -0.01317551 0.01360838

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.74984645 0.05085187 0.07447117 -1.38028421 -1.30097395 3.13013065

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.763799 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.501 34.565 51.052 131.118
Internal Energy (kcal.mol-1): 0.889 0.889 25.632 27.410
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 42.135 48.097
G (kJ.mol-1 // kcal.mol-1) -9830.8 // -2349.6

QTAIM

Geometry in the CP search

Atom x y z
O -2.525677 -0.682096 -1.026002
O -0.905607 1.810666 -0.249361
O 0.539959 -0.780619 -1.036716
O -1.067884 -3.187261 -0.292544
O 1.713492 1.887941 -1.691273
O 1.729155 1.092103 0.965538
O -3.536619 2.061262 -1.646958
O -3.557408 1.253624 1.005146
O -1.052800 -2.425292 -2.959336
W -2.673824 1.136036 -0.472814
W -1.028761 -1.818719 -1.343562
W 0.814037 1.026450 -0.496346

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 -2.525677 -0.682096 -1.026002 0.3188374E+03
2 -0.905607 1.810666 -0.249361 0.3188379E+03
3 0.539959 -0.780619 -1.036716 0.3188360E+03
4 -1.067884 -3.187261 -0.292544 0.3194102E+03
5 1.713492 1.887941 -1.691273 0.3194104E+03
6 1.729155 1.092103 0.965538 0.3194105E+03
7 -3.536619 2.061262 -1.646958 0.3194103E+03
8 -3.557408 1.253624 1.005146 0.3194107E+03
9 -1.052800 -2.425292 -2.959336 0.3194106E+03
10 -2.673824 1.136036 -0.472814 0.4361414E+07
11 -1.028761 -1.818719 -1.343562 0.4361414E+07
12 0.814037 1.026450 -0.496346 0.4361414E+07

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
13 -0.963662 0.116160 -0.771070 0.9158005E-02 0.2899992E-01 0.6478198E-03 0.9525427E+00 -0.1343685E+01 0.5984307E-02 -0.4718632E-02 0.1265674E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
14 -2.581609 0.168098 -0.766835 0.1500693E+00 0.6356761E+00 0.1284547E+01 0.4594062E+01 0.2164661E-01 0.2276267E+00 -0.2963343E+00 -0.6870763E-01
15 -0.108039 1.432942 -0.368623 0.1501301E+00 0.6358297E+00 0.1285540E+01 0.4596055E+01 0.2188838E-01 0.2277345E+00 -0.2965115E+00 -0.6877703E-01
16 1.313033 1.063604 0.296347 0.2521186E+00 0.8883299E+00 0.3350430E+01 0.7805132E+01 0.1296835E-01 0.4369521E+00 -0.6518218E+00 -0.2148697E+00
17 1.304531 1.494891 -1.143446 0.2520897E+00 0.8884487E+00 0.3350541E+01 0.7802597E+01 0.1291833E-01 0.4369168E+00 -0.6517213E+00 -0.2148046E+00
18 -3.155621 1.201510 0.328650 0.2521048E+00 0.8882565E+00 0.3350046E+01 0.7805069E+01 0.1295250E-01 0.4369137E+00 -0.6517633E+00 -0.2148496E+00
19 -3.144334 1.639202 -1.108606 0.2520806E+00 0.8882807E+00 0.3349870E+01 0.7803604E+01 0.1286305E-01 0.4368714E+00 -0.6516726E+00 -0.2148012E+00
20 -0.200387 -1.255084 -1.176923 0.1501359E+00 0.6361003E+00 0.1286304E+01 0.4594396E+01 0.2181946E-01 0.2277874E+00 -0.2965497E+00 -0.6876234E-01
21 -1.050076 -2.563692 -0.774948 0.2520773E+00 0.8885983E+00 0.3350652E+01 0.7800644E+01 0.1302943E-01 0.4369180E+00 -0.6516865E+00 -0.2147684E+00
22 -1.041905 -2.150777 -2.220149 0.2520585E+00 0.8880211E+00 0.3348312E+01 0.7804746E+01 0.1292649E-01 0.4367860E+00 -0.6515667E+00 -0.2147807E+00
23 -1.818187 -1.203167 -1.171044 0.1500866E+00 0.6357159E+00 0.1284802E+01 0.4594657E+01 0.2187565E-01 0.2276567E+00 -0.2963844E+00 -0.6872770E-01
24 0.654833 0.065315 -0.783592 0.1501389E+00 0.6361140E+00 0.1286406E+01 0.4594449E+01 0.2167722E-01 0.2277937E+00 -0.2965589E+00 -0.6876523E-01
25 -1.726618 1.483819 -0.357742 0.1502765E+00 0.6363734E+00 0.1288259E+01 0.4599593E+01 0.2168865E-01 0.2280230E+00 -0.2969527E+00 -0.6892967E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 14 1 3 1.906192 1.906432 23
2 23 1 4 1.906178 1.906418 23
3 25 2 3 1.905689 1.905928 23
4 15 2 6 1.906089 1.906327 23
5 19 3 10 1.725999 1.726068 21
6 18 3 11 1.725953 1.726024 21
7 20 4 5 1.905961 1.906200 23
8 21 4 7 1.726001 1.726071 21
9 22 4 12 1.726046 1.726117 21
10 24 5 6 1.905942 1.906181 23
11 17 6 8 1.725989 1.726057 21
12 16 6 9 1.725936 1.726006 21

Timing

Factor
Cpu 782.94
System 85.51
Elapsed 911.98


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