GENERAL INFO

Title: /AsW As00W03O11-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115400
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O11W3
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: -2
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 0.32
System 0.02
Elapsed 0.38

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.18
System 0.04
Elapsed 1.26

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -100.2537 eV
Kinetic Energy 121.1449 eV
Coulomb (Steric+OrbInt) Energy -32.3768 eV
XC Energy -114.7155 eV
Solvation -7.1333 eV
Total Bonding Energy -133.3344 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000017529
Orthogonalized Fragments: 0.00013555487074
SCF: 0.00012738191410

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
-45.55071980 -27.69817823 -86.25172795 101.39732603

Quadrupole moment

XX YY ZZ XY XZ YZ
153.99275162 -144.88412127 -484.66760512 314.93665433 -271.62973453 -468.92940595

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.494502 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.643 34.835 64.623 145.100
Internal Energy (kcal.mol-1): 0.889 0.889 43.987 45.765
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 54.659 60.621
G (kJ.mol-1 // kcal.mol-1) -12851.9 // -3071.7

QTAIM

Geometry in the CP search

Atom x y z
W 3.726303 3.571045 7.230087
W 7.095111 3.883848 9.596330
W 4.813557 1.614030 9.631286
O 2.912506 3.021132 5.776493
O 8.781391 3.473960 9.356358
O 6.518806 2.195265 10.392144
O 3.807581 1.568408 11.066213
O 6.999250 4.968656 10.963735
O 2.669868 4.763042 7.953552
O 5.301795 3.408748 8.710497
O 7.015614 5.182694 8.074629
O 3.468890 1.922722 8.248356
O 5.117434 4.535141 6.320113
O 5.259021 -0.029616 9.201905
H 5.871441 4.805243 6.934110
H 7.905757 5.408140 7.740711

Total CPs

Type CP Number
3,-3 16
3,+1 3
3,-1 18

CP type: (3,-3) Atom

CP # x y z rho
1 3.726303 3.571045 7.230087 0.4361416E+07
2 7.095111 3.883848 9.596330 0.4361416E+07
3 4.813557 1.614030 9.631286 0.4361416E+07
4 2.912506 3.021132 5.776493 0.3192639E+03
5 8.781391 3.473960 9.356358 0.3192848E+03
6 6.518806 2.195265 10.392144 0.3189539E+03
7 3.807581 1.568408 11.066213 0.3192688E+03
8 6.999250 4.968656 10.963735 0.3192838E+03
9 2.669868 4.763042 7.953552 0.3192710E+03
10 5.301795 3.408748 8.710497 0.3188031E+03
11 7.015614 5.182694 8.074629 0.3186580E+03
12 3.468890 1.922722 8.248356 0.3189363E+03
13 5.117434 4.535141 6.320113 0.3187198E+03
14 5.259021 -0.029616 9.201905 0.3192613E+03
15 5.871441 4.805243 6.934110 0.4279487E+00
16 7.905757 5.408140 7.740711 0.4694983E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
17 4.355396 2.766700 8.366465 0.4202019E-01 0.1734573E+00 0.3976135E-01 0.2017672E+01 -0.3339734E+01 0.4349205E-01 -0.4361977E-01 -0.1277229E-03
20 5.844063 4.317217 7.774792 0.1439138E-01 0.6799632E-01 0.3989127E-02 0.8629093E+00 -0.1542721E+01 0.1377750E-01 -0.1055592E-01 0.3221583E-02
22 5.903958 2.801716 9.540980 0.4481463E-01 0.1813727E+00 0.4535984E-01 0.2148198E+01 -0.4108107E+01 0.4646314E-01 -0.4758310E-01 -0.1119961E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
18 4.558674 3.491436 7.997093 0.8141902E-01 0.3291136E+00 0.3136155E+00 0.3202411E+01 0.4506704E-01 0.9876715E-01 -0.1152559E+00 -0.1648874E-01
19 4.480552 4.082026 6.769190 0.1533917E+00 0.5619502E+00 0.1201848E+01 0.5389956E+01 0.1145013E+00 0.2198620E+00 -0.2992364E+00 -0.7937443E-01
21 6.775254 2.988236 10.007453 0.1411753E+00 0.5316415E+00 0.1015848E+01 0.4961260E+01 0.8008102E-01 0.1985074E+00 -0.2641044E+00 -0.6559703E-01
23 7.070642 4.561798 8.788434 0.1256124E+00 0.4667844E+00 0.7903994E+00 0.4651048E+01 0.1233443E+00 0.1682572E+00 -0.2198184E+00 -0.5156116E-01
24 6.154395 3.639415 9.119638 0.1087214E+00 0.4231246E+00 0.5795200E+00 0.4033387E+01 0.9614872E-01 0.1416302E+00 -0.1774792E+00 -0.3584901E-01
25 3.289090 3.271828 6.444451 0.2325602E+00 0.8876398E+00 0.3000388E+01 0.6827611E+01 0.3066566E-01 0.4004591E+00 -0.5790083E+00 -0.1785491E+00
26 3.153114 4.216779 7.620669 0.2367835E+00 0.8410263E+00 0.2948279E+01 0.7425446E+01 0.6574526E-02 0.4003792E+00 -0.5905018E+00 -0.1901226E+00
27 5.071141 2.555072 9.149370 0.1072671E+00 0.3928182E+00 0.5269333E+00 0.4248141E+01 0.1042636E+00 0.1350008E+00 -0.1717971E+00 -0.3679628E-01
28 3.606225 2.700025 7.778198 0.1402742E+00 0.5283807E+00 0.9996505E+00 0.4938888E+01 0.7036091E-01 0.1967973E+00 -0.2614995E+00 -0.6470217E-01
29 5.702823 4.744364 6.800039 0.3064180E+00 -0.1546336E+01 0.5254783E+01 -0.6206306E+01 0.4549364E-02 0.1421537E+00 -0.6708914E+00 -0.5287377E+00
30 5.055594 0.725609 9.397343 0.2324218E+00 0.8508280E+00 0.2895292E+01 0.7115950E+01 0.2931820E-01 0.3940734E+00 -0.5754398E+00 -0.1813664E+00
31 6.244303 4.921092 7.302349 0.5009493E-01 0.1318712E+00 0.1121174E+00 0.3557291E+01 0.4333511E-01 0.4152455E-01 -0.5008129E-01 -0.8556745E-02
32 8.006635 3.660738 9.463620 0.2347227E+00 0.8772795E+00 0.3021670E+01 0.7015634E+01 0.3432006E-01 0.4026579E+00 -0.5859959E+00 -0.1833380E+00
33 4.108970 1.795044 8.894292 0.1409674E+00 0.5267187E+00 0.1010577E+01 0.4995347E+01 0.6990214E-01 0.1974174E+00 -0.2631551E+00 -0.6573773E-01
34 4.269024 1.589607 10.407955 0.2344134E+00 0.8472448E+00 0.2920251E+01 0.7248392E+01 0.2304517E-01 0.3970892E+00 -0.5823673E+00 -0.1852780E+00
35 7.043681 4.471598 10.337093 0.2377282E+00 0.8479559E+00 0.2980474E+01 0.7413802E+01 0.1886607E-01 0.4032667E+00 -0.5945444E+00 -0.1912777E+00
36 5.716973 1.936072 10.024825 0.1401524E+00 0.5240629E+00 0.9960505E+00 0.4972377E+01 0.7660232E-01 0.1959204E+00 -0.2608251E+00 -0.6490467E-01
37 7.704541 5.354937 7.818747 0.3373644E+00 -0.1724586E+01 0.6420168E+01 -0.6532714E+01 0.6328262E-02 0.1819952E+00 -0.7951369E+00 -0.6131417E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 25 1 4 1.754310 1.754333 21
2 26 1 9 1.749375 1.749432 21
3 18 1 10 2.167978 2.168392 25
4 28 1 12 1.954508 1.954987 23
5 19 1 13 1.921660 1.922632 23
6 32 2 5 1.751895 1.751920 21
7 21 2 6 1.953653 1.954091 23
8 35 2 8 1.748083 1.748103 21
9 24 2 10 2.055822 2.056112 24
10 23 2 11 2.002222 2.002956 23
11 36 3 6 1.955662 1.956070 23
12 34 3 7 1.753022 1.753033 21
13 27 3 10 2.075389 2.075411 24
14 33 3 12 1.953437 1.953967 23
15 30 3 14 1.756240 1.756246 20
16 31 11 15 1.659031 1.659772 22
17 37 11 16 0.977079 0.977208 19
18 29 13 15 1.009195 1.009296 16

Timing

Factor
Cpu 930.12
System 192.93
Elapsed 1178.04


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