GENERAL INFO

Title: /PMoW P00Mo00W03O10-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115174
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O10W3
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 0.02
Elapsed 0.39

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.43
System 0.04
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.04
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -94.8910 eV
Kinetic Energy 102.7684 eV
Coulomb (Steric+OrbInt) Energy -31.0447 eV
XC Energy -91.5472 eV
Solvation -1.7849 eV
Total Bonding Energy -116.4995 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000016360
Orthogonalized Fragments: 0.00010021505182
SCF: 0.00013105640043

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
-2.26403504 -2.45922267 2.82134084 4.37419649

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.41440457 5.74498070 -4.32642027 -54.82612863 -5.04101824 60.24053320

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.340223 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.577 35.615 52.284 133.476
Internal Energy (kcal.mol-1): 0.889 0.889 39.030 40.807
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 45.160 51.122
G (kJ.mol-1 // kcal.mol-1) -11233.8 // -2684.9

QTAIM

Geometry in the CP search

Atom x y z
W 2.754177 2.004881 12.336321
W 3.788967 5.226316 10.908162
W 4.412204 8.394322 12.794048
O 3.067225 5.650935 9.394629
O 5.403273 4.718887 10.556127
O 4.327560 1.287171 12.264538
O 2.286398 2.081714 13.999093
O 3.843898 6.751502 12.017742
O 4.152626 9.688862 11.674001
O 6.241376 8.436262 13.239636
O 3.439753 8.700713 14.190543
O 2.815373 3.780755 11.643407
O 1.600327 0.863007 11.379706
H 0.685200 0.750423 11.715436
H 6.494340 8.188346 14.155204

Total CPs

Type CP Number
3,-3 15
3,-1 14

CP type: (3,-3) Atom

CP # x y z rho
1 2.754177 2.004881 12.336321 0.4361416E+07
2 3.788967 5.226316 10.908162 0.4361415E+07
3 4.412204 8.394322 12.794048 0.4361416E+07
4 3.067225 5.650935 9.394629 0.3193874E+03
5 5.403273 4.718887 10.556127 0.3193921E+03
6 4.327560 1.287171 12.264538 0.3193773E+03
7 2.286398 2.081714 13.999093 0.3193844E+03
8 3.843898 6.751502 12.017742 0.3187305E+03
9 4.152626 9.688862 11.674001 0.3193744E+03
10 6.241376 8.436262 13.239636 0.3187187E+03
11 3.439753 8.700713 14.190543 0.3193852E+03
12 2.815373 3.780755 11.643407 0.3187711E+03
13 1.600327 0.863007 11.379706 0.3187140E+03
14 0.685200 0.750423 11.715436 0.4520884E+00
15 6.494340 8.188346 14.155204 0.4515644E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
16 3.823762 6.044093 11.494585 0.1557876E+00 0.6776317E+00 0.1446491E+01 0.4586777E+01 0.1020074E-01 0.2424447E+00 -0.3154814E+00 -0.7303675E-01
17 4.664939 4.951412 10.714501 0.2500106E+00 0.8921095E+00 0.3335973E+01 0.7664064E+01 0.1185018E-01 0.4335676E+00 -0.6441078E+00 -0.2105402E+00
18 2.118797 1.401233 11.847668 0.1652844E+00 0.6381506E+00 0.1480185E+01 0.5375387E+01 0.1056167E+00 0.2492878E+00 -0.3390380E+00 -0.8975020E-01
19 2.502683 2.045714 13.239381 0.2493815E+00 0.8934873E+00 0.3331768E+01 0.7620181E+01 0.1386532E-01 0.4326035E+00 -0.6418352E+00 -0.2092317E+00
20 3.399394 5.456189 10.085431 0.2492596E+00 0.8861871E+00 0.3296806E+01 0.7676696E+01 0.1246629E-01 0.4311557E+00 -0.6407647E+00 -0.2096090E+00
21 4.269719 9.097811 12.188039 0.2480434E+00 0.8831965E+00 0.3260700E+01 0.7640152E+01 0.1498427E-01 0.4283559E+00 -0.6359127E+00 -0.2075568E+00
22 3.280133 4.448220 11.299608 0.1554056E+00 0.6613189E+00 0.1407157E+01 0.4680727E+01 0.1303390E-01 0.2391971E+00 -0.3130644E+00 -0.7386732E-01
23 5.379367 8.409639 13.059200 0.1656839E+00 0.6411978E+00 0.1493360E+01 0.5371410E+01 0.1035492E+00 0.2503720E+00 -0.3404445E+00 -0.9007254E-01
24 3.607828 1.615050 12.299956 0.2483264E+00 0.8858403E+00 0.3276946E+01 0.7631839E+01 0.1511111E-01 0.4293313E+00 -0.6372026E+00 -0.2078713E+00
25 0.889127 0.777934 11.643706 0.3295106E+00 -0.1765728E+01 0.6355152E+01 -0.6134864E+01 0.2612706E-02 0.1570662E+00 -0.7555645E+00 -0.5984982E+00
26 4.116143 7.519434 12.375390 0.1490501E+00 0.6511834E+00 0.1323259E+01 0.4434013E+01 0.1765905E-01 0.2288370E+00 -0.2948783E+00 -0.6604120E-01
27 6.434482 8.242683 13.952800 0.3290734E+00 -0.1763035E+01 0.6339098E+01 -0.6130657E+01 0.2845973E-02 0.1565176E+00 -0.7537938E+00 -0.5972762E+00
28 2.798731 2.949290 11.965462 0.1488257E+00 0.6395601E+00 0.1295128E+01 0.4503272E+01 0.1382982E-01 0.2265981E+00 -0.2933061E+00 -0.6670805E-01
29 3.883434 8.562705 13.550720 0.2493640E+00 0.8926296E+00 0.3327219E+01 0.7626607E+01 0.1394082E-01 0.4324272E+00 -0.6416971E+00 -0.2092698E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 24 1 6 1.730836 1.730908 21
2 19 1 7 1.729026 1.729095 21
3 28 1 12 1.907250 1.907456 23
4 18 1 13 1.884239 1.885501 23
5 20 2 4 1.729738 1.729804 21
6 17 2 5 1.728409 1.728475 21
7 16 2 8 1.886897 1.887008 23
8 22 2 12 1.891592 1.891813 23
9 26 3 8 1.903807 1.903909 23
10 21 3 9 1.731392 1.731465 21
11 23 3 10 1.883130 1.884374 23
12 29 3 11 1.729085 1.729157 21
13 27 10 15 0.981691 0.981923 17
14 25 13 14 0.981248 0.981477 17

Timing

Factor
Cpu 1565.71
System 145.60
Elapsed 1790.18


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