GENERAL INFO

Title: /SiW Si00W03O11-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114963
Program: ADF 2019
Author: Buils, Jordi
Formula: HO11W3
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: -3
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 0.35
System 0.02
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.33
System 0.04
Elapsed 1.42

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -96.3738 eV
Kinetic Energy 121.3551 eV
Coulomb (Steric+OrbInt) Energy -24.9510 eV
XC Energy -118.2375 eV
Solvation -15.1529 eV
Total Bonding Energy -133.3601 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000017507
Orthogonalized Fragments: 0.00012186175742
SCF: 0.00012402578438

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
-79.17425023 -45.64187076 -125.99703668 155.65023456

Quadrupole moment

XX YY ZZ XY XZ YZ
122.59702428 -295.19364274 -797.63974822 478.96724104 -433.13846790 -601.56426532

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.197049 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.639 34.833 61.838 142.309
Internal Energy (kcal.mol-1): 0.889 0.889 36.645 38.422
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 51.854 57.815
G (kJ.mol-1 // kcal.mol-1) -12881.6 // -3078.8

QTAIM

Geometry in the CP search

Atom x y z
W 3.929847 3.484092 7.130487
W 7.280069 3.882154 9.468884
W 4.723189 1.776725 9.770053
O 4.115975 2.661280 5.587572
O 8.452785 3.112312 8.390655
O 6.328612 2.480372 10.576059
O 3.617396 1.985679 11.132638
O 8.220696 4.417556 10.879021
O 2.334096 4.242517 7.141248
O 5.463219 3.173213 8.469780
O 6.787635 5.460164 8.729958
O 3.415362 1.997879 8.322299
O 4.958961 5.097002 6.861344
O 5.121700 0.068003 9.596655
H 5.690824 5.245816 7.559233

Total CPs

Type CP Number
3,-3 15
3,-1 17
3,+1 3

CP type: (3,-3) Atom

CP # x y z rho
1 3.929847 3.484092 7.130487 0.4361416E+07
2 7.280069 3.882154 9.468884 0.4361416E+07
3 4.723189 1.776725 9.770053 0.4361416E+07
4 4.115975 2.661280 5.587572 0.3192308E+03
5 8.452785 3.112312 8.390655 0.3191884E+03
6 6.328612 2.480372 10.576059 0.3189408E+03
7 3.617396 1.985679 11.132638 0.3192129E+03
8 8.220696 4.417556 10.879021 0.3191650E+03
9 2.334096 4.242517 7.141248 0.3192169E+03
10 5.463219 3.173213 8.469780 0.3188382E+03
11 6.787635 5.460164 8.729958 0.3190799E+03
12 3.415362 1.997879 8.322299 0.3189381E+03
13 4.958961 5.097002 6.861344 0.3187044E+03
14 5.121700 0.068003 9.596655 0.3192208E+03
15 5.690824 5.245816 7.559233 0.4161065E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
16 3.671871 2.701184 7.771037 0.1347504E+00 0.5004040E+00 0.9030650E+00 0.4877259E+01 0.7485485E-01 0.1850923E+00 -0.2450836E+00 -0.5999132E-01
17 4.030223 3.039119 6.295592 0.2311128E+00 0.8270998E+00 0.2809797E+01 0.7251513E+01 0.1641007E-01 0.3877552E+00 -0.5687354E+00 -0.1809802E+00
19 6.041620 5.302132 7.935420 0.5607064E-01 0.1315975E+00 0.1306421E+00 0.4301217E+01 0.9027529E-02 0.4551748E-01 -0.5813558E-01 -0.1261810E-01
20 5.527338 5.210423 7.404120 0.2930720E+00 -0.1406210E+01 0.4695555E+01 -0.6336561E+01 0.7105583E-02 0.1369039E+00 -0.6253603E+00 -0.4884564E+00
21 6.328562 3.519437 8.946665 0.7706036E-01 0.3103533E+00 0.2769064E+00 0.3098432E+01 0.3169135E-01 0.9179256E-01 -0.1059968E+00 -0.1420424E-01
22 6.765680 3.143320 10.041420 0.1180840E+00 0.4485390E+00 0.6804077E+00 0.4366478E+01 0.7581271E-01 0.1563622E+00 -0.2005896E+00 -0.4422740E-01
23 7.008710 4.727968 9.068960 0.2027188E+00 0.7390053E+00 0.2154319E+01 0.6523126E+01 0.2091434E-01 0.3240269E+00 -0.4633025E+00 -0.1392756E+00
24 4.040335 1.905285 8.996315 0.1382817E+00 0.5097937E+00 0.9530231E+00 0.4998350E+01 0.7912192E-01 0.1911376E+00 -0.2548268E+00 -0.6368917E-01
25 4.125566 1.891996 10.505712 0.2258657E+00 0.8288404E+00 0.2725369E+01 0.6964546E+01 0.2550843E-01 0.3786608E+00 -0.5501115E+00 -0.1714507E+00
27 3.068209 3.894575 7.140079 0.2259883E+00 0.8396802E+00 0.2762156E+01 0.6880856E+01 0.2765293E-01 0.3806850E+00 -0.5514499E+00 -0.1707649E+00
29 4.736540 3.328631 7.836626 0.1086004E+00 0.4146199E+00 0.5659580E+00 0.4108486E+01 0.9442904E-01 0.1400808E+00 -0.1765066E+00 -0.3642583E-01
30 5.579089 2.161503 10.182936 0.1510340E+00 0.5503906E+00 0.1150303E+01 0.5362901E+01 0.7255993E-01 0.2147189E+00 -0.2918401E+00 -0.7712121E-01
31 7.914890 3.467271 8.886259 0.2246060E+00 0.8074715E+00 0.2653297E+01 0.7082524E+01 0.7415247E-02 0.3728676E+00 -0.5438673E+00 -0.1709997E+00
32 7.784137 4.169621 10.231340 0.2191650E+00 0.8310565E+00 0.2624495E+01 0.6605940E+01 0.1143845E-01 0.3672556E+00 -0.5267472E+00 -0.1594915E+00
33 4.938938 0.853111 9.675911 0.2282258E+00 0.8279998E+00 0.2762472E+01 0.7093450E+01 0.2005953E-01 0.3827239E+00 -0.5584479E+00 -0.1757240E+00
34 5.108655 2.510542 9.085276 0.1154790E+00 0.4166804E+00 0.6184707E+00 0.4528788E+01 0.1107535E+00 0.1480741E+00 -0.1919781E+00 -0.4390402E-01
35 4.491134 4.334319 7.010955 0.1493038E+00 0.5514999E+00 0.1141257E+01 0.5250323E+01 0.1172202E+00 0.2125647E+00 -0.2872543E+00 -0.7468969E-01

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
18 5.785979 4.478956 8.103291 0.1618336E-01 0.7325808E-01 0.4765981E-02 0.9739552E+00 -0.1580495E+01 0.1518260E-01 -0.1205068E-01 0.3131919E-02
26 6.090820 3.008691 9.482266 0.4146480E-01 0.1695326E+00 0.3499035E-01 0.2019107E+01 -0.2476912E+01 0.4251811E-01 -0.4265308E-01 -0.1349698E-03
28 4.422925 2.634724 8.375341 0.4653749E-01 0.1957729E+00 0.5279297E-01 0.2119332E+01 -0.4444450E+01 0.4991663E-01 -0.5089005E-01 -0.9734163E-03

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 17 1 4 1.758479 1.758498 21
2 27 1 9 1.766846 1.766879 22
3 29 1 10 2.059510 2.059687 24
4 16 1 12 1.973307 1.973766 23
5 35 1 13 1.932095 1.933150 23
6 31 2 5 1.769321 1.769382 22
7 22 2 6 2.023882 2.024270 25
8 32 2 8 1.777617 1.777649 23
9 21 2 10 2.191289 2.191663 25
10 23 2 11 1.810696 1.810790 23
11 30 3 6 1.929287 1.929782 23
12 25 3 7 1.767223 1.767233 21
13 34 3 10 2.046591 2.046631 24
14 24 3 12 1.963495 1.963905 23
15 33 3 14 1.763125 1.763134 22
16 19 11 15 1.618498 1.619534 23
17 20 13 15 1.022164 1.022233 16

Timing

Factor
Cpu 1803.04
System 144.36
Elapsed 2037.23


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