GENERAL INFO

Title: /PMoW P00Mo00W02O08-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115211
Program: ADF 2019
Author: Buils, Jordi
Formula: HO8W2
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 1.34
System 0.02
Elapsed 1.42

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

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -62.3110 eV
Kinetic Energy 88.4582 eV
Coulomb (Steric+OrbInt) Energy -17.8101 eV
XC Energy -89.0558 eV
Solvation -17.1002 eV
Total Bonding Energy -97.8189 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000012350
Orthogonalized Fragments: 0.00008461229166
SCF: 0.00009704621829

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
4.85963212 1.08738929 -0.27279623 4.98726955

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.46696768 8.60704765 -8.95137240 16.20674016 1.65238040 16.26022752

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.884381 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.497 32.417 39.889 116.803
Internal Energy (kcal.mol-1): 0.889 0.889 26.371 28.149
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 34.659 40.621
G (kJ.mol-1 // kcal.mol-1) -9463.5 // -2261.8

QTAIM

Geometry in the CP search

Atom x y z
O -0.254109 0.788987 -0.300867
O -2.602594 -0.002287 1.398797
O -2.997716 1.562726 -1.014780
O 1.996683 -0.160255 -1.540388
O 3.284813 -1.120884 0.752853
O -2.271325 -1.241139 -1.218304
O 0.637342 -1.486047 0.938895
O 1.992295 1.325681 1.143953
W 1.595842 -0.156670 0.209908
W -2.026468 0.255980 -0.274043
H 4.065835 -0.596892 0.487776

Total CPs

Type CP Number
3,-3 11
3,-1 10

CP type: (3,-3) Atom

CP # x y z rho
1 -0.254109 0.788987 -0.300867 0.3188968E+03
2 -2.602594 -0.002287 1.398797 0.3191238E+03
3 -2.997716 1.562726 -1.014780 0.3191207E+03
4 1.996683 -0.160255 -1.540388 0.3191359E+03
5 3.284813 -1.120884 0.752853 0.3187186E+03
6 -2.271325 -1.241139 -1.218304 0.3191270E+03
7 0.637342 -1.486047 0.938895 0.3191582E+03
8 1.992295 1.325681 1.143953 0.3191340E+03
9 1.595842 -0.156670 0.209908 0.4361415E+07
10 -2.026468 0.255980 -0.274043 0.4361418E+07
11 4.065835 -0.596892 0.487776 0.4777759E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
12 -2.159311 -0.551287 -0.782879 0.2140912E+00 0.7903000E+00 0.2433019E+01 0.6680660E+01 0.5095633E-02 0.3517052E+00 -0.5058355E+00 -0.1541302E+00
13 -2.337779 0.116408 0.627551 0.2135265E+00 0.7875237E+00 0.2415777E+01 0.6674763E+01 0.5017416E-02 0.3502762E+00 -0.5036715E+00 -0.1533953E+00
14 2.496843 -0.644530 0.485483 0.1201798E+00 0.4483951E+00 0.7105525E+00 0.4497847E+01 0.8878903E-01 0.1587664E+00 -0.2054340E+00 -0.4666760E-01
15 -1.073420 0.527375 -0.283291 0.1780825E+00 0.7017419E+00 0.1728246E+01 0.5535259E+01 0.3964700E-01 0.2788038E+00 -0.3821721E+00 -0.1033683E+00
16 1.079348 -0.872501 0.602509 0.2111546E+00 0.7978401E+00 0.2395611E+01 0.6466929E+01 0.3008968E-01 0.3479557E+00 -0.4964513E+00 -0.1484956E+00
17 0.620308 0.325167 -0.053033 0.8503253E-01 0.3451085E+00 0.3518341E+00 0.3283216E+01 0.1729243E-02 0.1047291E+00 -0.1231812E+00 -0.1845202E-01
18 -2.551320 0.959405 -0.673060 0.2130873E+00 0.7809061E+00 0.2388252E+01 0.6708266E+01 0.7353963E-02 0.3484229E+00 -0.5016193E+00 -0.1531964E+00
19 3.882018 -0.716803 0.548310 0.3392662E+00 -0.1648057E+01 0.6166307E+01 -0.6900418E+01 0.5350001E-02 0.1991689E+00 -0.8103519E+00 -0.6111830E+00
20 1.810228 -0.158939 -0.733281 0.2102690E+00 0.7850641E+00 0.2354414E+01 0.6526295E+01 0.2166640E-01 0.3443257E+00 -0.4923853E+00 -0.1480597E+00
21 1.807727 0.641878 0.713534 0.2098560E+00 0.7842830E+00 0.2346021E+01 0.6511425E+01 0.2202915E-01 0.3434971E+00 -0.4909236E+00 -0.1474264E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 17 1 4 2.139504 2.139811 25
2 15 1 6 1.850965 1.851345 22
3 13 2 6 1.788021 1.788037 23
4 18 3 6 1.788742 1.788774 22
5 20 4 5 1.795612 1.795629 22
6 14 4 7 2.019188 2.019972 24
7 16 4 9 1.793708 1.793726 22
8 21 4 10 1.796379 1.796394 23
9 12 6 8 1.786883 1.786902 22
10 19 7 11 0.977154 0.977253 16

Timing

Factor
Cpu 1268.40
System 138.18
Elapsed 1496.17


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