GENERAL INFO

Title: /PMoW P00Mo00W02O08-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115153
Program: ADF 2019
Author: Buils, Jordi
Formula: H2O8W2
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(2)
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 0.36
System 0.01
Elapsed 0.40

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.32
System 0.04
Elapsed 1.41

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.45
System 0.03
Elapsed 0.51

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -68.4307 eV
Kinetic Energy 88.8028 eV
Coulomb (Steric+OrbInt) Energy -24.1020 eV
XC Energy -86.9606 eV
Solvation -7.7356 eV
Total Bonding Energy -98.4261 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000012400
Orthogonalized Fragments: 0.00008756330432
SCF: 0.00008974017281

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
-0.00000000 -0.00000000 0.80832007 0.80832007

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.83559655 -13.55625052 0.00000000 22.54525867 0.00000000 13.29033789

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.200294 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.503 30.672 36.919 112.094
Internal Energy (kcal.mol-1): 0.889 0.889 33.517 35.295
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 36.461 42.422
G (kJ.mol-1 // kcal.mol-1) -9486.4 // -2267.3

QTAIM

Geometry in the CP search

Atom x y z
O -0.116114 1.196128 0.000949
O -2.401486 -1.176832 1.235408
O -2.618811 1.390706 0.231069
O 2.212986 0.792779 -1.590215
O 2.618811 -1.390706 0.231069
O -2.212986 -0.792779 -1.590215
O 0.116114 -1.196128 0.000949
O 2.401486 1.176832 1.235408
W 1.569859 0.274963 -0.034161
W -1.569859 -0.274963 -0.034161
H 2.007047 -2.150604 0.157849
H -2.007047 2.150604 0.157849

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 -0.116114 1.196128 0.000949 0.3189771E+03
2 -2.401486 -1.176832 1.235408 0.3192172E+03
3 -2.618811 1.390706 0.231069 0.3187274E+03
4 2.212986 0.792779 -1.590215 0.3192203E+03
5 2.618811 -1.390706 0.231069 0.3187273E+03
6 -2.212986 -0.792779 -1.590215 0.3192204E+03
7 0.116114 -1.196128 0.000949 0.3189771E+03
8 2.401486 1.176832 1.235408 0.3192172E+03
9 1.569859 0.274963 -0.034161 0.4361416E+07
10 -1.569859 -0.274963 -0.034161 0.4361416E+07
11 2.007047 -2.150604 0.157849 0.4704188E+00
12 -2.007047 2.150604 0.157849 0.4704168E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
13 0.803968 -0.496253 -0.014277 0.1081191E+00 0.3953067E+00 0.5327028E+00 0.4277430E+01 0.9310780E-01 0.1363385E+00 -0.1738503E+00 -0.3751181E-01
14 0.665964 0.751004 -0.014938 0.1549998E+00 0.5591641E+00 0.1205060E+01 0.5511786E+01 0.7710028E-01 0.2216104E+00 -0.3034297E+00 -0.8181936E-01
15 -0.665964 -0.751004 -0.014938 0.1549998E+00 0.5591641E+00 0.1205060E+01 0.5511786E+01 0.7710028E-01 0.2216104E+00 -0.3034297E+00 -0.8181936E-01
17 -2.100888 0.619289 0.104085 0.1314923E+00 0.4819361E+00 0.8577067E+00 0.4861731E+01 0.1265850E+00 0.1779495E+00 -0.2354149E+00 -0.5746547E-01
18 2.100888 -0.619289 0.104085 0.1314923E+00 0.4819361E+00 0.8577067E+00 0.4861731E+01 0.1265850E+00 0.1779495E+00 -0.2354149E+00 -0.5746547E-01
19 1.917674 0.554827 -0.875878 0.2292793E+00 0.8251811E+00 0.2776441E+01 0.7172525E+01 0.1569581E-01 0.3841398E+00 -0.5619844E+00 -0.1778446E+00
20 2.018099 0.760387 0.653974 0.2266576E+00 0.8396297E+00 0.2773503E+01 0.6915272E+01 0.2733813E-01 0.3818661E+00 -0.5538248E+00 -0.1719587E+00
21 -0.803968 0.496253 -0.014277 0.1081191E+00 0.3953067E+00 0.5327028E+00 0.4277430E+01 0.9310780E-01 0.1363385E+00 -0.1738503E+00 -0.3751181E-01
22 -2.018099 -0.760387 0.653974 0.2266576E+00 0.8396297E+00 0.2773503E+01 0.6915272E+01 0.2733813E-01 0.3818661E+00 -0.5538248E+00 -0.1719587E+00
23 -1.917674 -0.554827 -0.875878 0.2292793E+00 0.8251811E+00 0.2776441E+01 0.7172525E+01 0.1569581E-01 0.3841398E+00 -0.5619844E+00 -0.1778446E+00
24 -2.145824 1.976401 0.173889 0.3373352E+00 -0.1700900E+01 0.6335717E+01 -0.6622732E+01 0.9139188E-02 0.1858752E+00 -0.7969753E+00 -0.6111001E+00
25 2.145824 -1.976401 0.173889 0.3373352E+00 -0.1700900E+01 0.6335717E+01 -0.6622732E+01 0.9139189E-02 0.1858752E+00 -0.7969753E+00 -0.6111001E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
16 -0.000000 -0.000000 -0.006758 0.4713241E-01 0.1835029E+00 0.4620187E-01 0.2309421E+01 -0.3765819E+01 0.4824153E-01 -0.5060734E-01 -0.2365815E-02

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 14 1 4 1.921531 1.921869 23
2 21 1 6 2.068506 2.068571 25
3 22 2 6 1.765439 1.765457 22
4 17 3 6 1.986229 1.987339 23
5 24 3 12 0.978296 0.978365 16
6 19 4 5 1.761548 1.761295 21
7 18 4 7 1.986229 1.987336 23
8 13 4 9 2.068506 2.068574 25
9 20 4 10 1.765439 1.765457 23
10 23 6 8 1.761548 1.761298 21
11 15 6 9 1.921531 1.921872 23
12 25 7 11 0.978296 0.978365 16

Timing

Factor
Cpu 346.02
System 39.30
Elapsed 405.53


Report data Creative Commons License
This HTML file Creative Commons License