GENERAL INFO

Title: /PMoW P00Mo01W02O10-0H-iso-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115205
Program: ADF 2019
Author: Buils, Jordi
Formula: MoO10W2
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 0.74
System 0.03
Elapsed 0.81

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

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.35
System 0.02
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -81.7527 eV
Kinetic Energy 108.1248 eV
Coulomb (Steric+OrbInt) Energy -41.9312 eV
XC Energy -94.4223 eV
Solvation -6.7657 eV
Total Bonding Energy -116.7470 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000018585
Orthogonalized Fragments: 0.00010043105211
SCF: 0.00010489426760

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
-36.58378428 -49.42643298 -119.11219618 134.04872557

Quadrupole moment

XX YY ZZ XY XZ YZ
583.15401987 -244.33435049 -505.24450713 325.36486298 -692.88277240 -908.51888286

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.806233 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.184 35.365 63.332 143.881
Internal Energy (kcal.mol-1): 0.889 0.889 27.152 28.929
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 45.059 51.021
G (kJ.mol-1 // kcal.mol-1) -11320.3 // -2705.6

QTAIM

Geometry in the CP search

Atom x y z
W 2.740023 1.960855 12.302686
W 4.334177 8.458309 12.732373
Mo 3.856943 5.244021 11.030841
O 3.374757 5.442689 9.377336
O 5.542564 4.855847 11.026552
O 4.312238 1.164482 12.217769
O 2.129494 1.834797 13.955338
O 3.547824 6.852949 11.955607
O 4.010957 9.849004 11.692465
O 6.080988 8.293982 12.920583
O 3.617707 8.758540 14.318791
O 2.863167 3.837891 11.790280
O 1.625558 1.113732 11.225572

Total CPs

Type CP Number
3,-3 13
3,-1 12

CP type: (3,-3) Atom

CP # x y z rho
1 2.740023 1.960855 12.302686 0.4361417E+07
2 4.334177 8.458309 12.732373 0.4361417E+07
3 3.856943 5.244021 11.030841 0.1240649E+06
4 3.374757 5.442689 9.377336 0.3194498E+03
5 5.542564 4.855847 11.026552 0.3194666E+03
6 4.312238 1.164482 12.217769 0.3192265E+03
7 2.129494 1.834797 13.955338 0.3192212E+03
8 3.547824 6.852949 11.955607 0.3188425E+03
9 4.010957 9.849004 11.692465 0.3192191E+03
10 6.080988 8.293982 12.920583 0.3192270E+03
11 3.617707 8.758540 14.318791 0.3192215E+03
12 2.863167 3.837891 11.790280 0.3188315E+03
13 1.625558 1.113732 11.225572 0.3192188E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
14 2.137914 1.500491 11.721905 0.2261671E+00 0.8239517E+00 0.2712029E+01 0.7021453E+01 0.1253745E-01 0.3783810E+00 -0.5507742E+00 -0.1723931E+00
15 3.342764 4.491030 11.428396 0.1503417E+00 0.6293074E+00 0.1262572E+01 0.4654603E+01 0.1167669E-01 0.2269336E+00 -0.2965403E+00 -0.6960673E-01
16 5.278767 8.372180 12.835299 0.2270646E+00 0.8291975E+00 0.2744525E+01 0.7023239E+01 0.1264458E-01 0.3808518E+00 -0.5544041E+00 -0.1735524E+00
17 3.948483 8.623075 13.590238 0.2260767E+00 0.8235938E+00 0.2708795E+01 0.7019828E+01 0.1294612E-01 0.3781609E+00 -0.5504234E+00 -0.1722625E+00
18 4.160760 9.211830 12.172098 0.2261414E+00 0.8241319E+00 0.2711842E+01 0.7018593E+01 0.1266359E-01 0.3783656E+00 -0.5506982E+00 -0.1723326E+00
19 2.816013 2.954868 12.027253 0.1329612E+00 0.5798868E+00 0.1022707E+01 0.4116028E+01 0.1191493E-01 0.1960990E+00 -0.2472264E+00 -0.5112735E-01
20 3.928069 7.602851 12.317318 0.1334046E+00 0.5796805E+00 0.1026346E+01 0.4140403E+01 0.1187271E-01 0.1966180E+00 -0.2483159E+00 -0.5169791E-01
21 3.600412 5.350102 10.144392 0.2302038E+00 0.8089276E+00 0.2752040E+01 0.7365874E+01 0.7781281E-02 0.3830904E+00 -0.5639489E+00 -0.1808585E+00
22 3.708867 6.098405 11.517668 0.1508397E+00 0.6287556E+00 0.1267136E+01 0.4684438E+01 0.1377670E-01 0.2275162E+00 -0.2978435E+00 -0.7032731E-01
23 4.760280 5.036129 11.026543 0.2323103E+00 0.8222553E+00 0.2837693E+01 0.7357336E+01 0.5450158E-02 0.3891096E+00 -0.5726553E+00 -0.1835457E+00
24 3.588875 1.527756 12.257676 0.2271407E+00 0.8293689E+00 0.2747015E+01 0.7025713E+01 0.1243018E-01 0.3810160E+00 -0.5546897E+00 -0.1736738E+00
25 2.410058 1.889779 13.195917 0.2261353E+00 0.8236394E+00 0.2710335E+01 0.7022472E+01 0.1270831E-01 0.3782726E+00 -0.5506353E+00 -0.1723627E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 24 1 6 1.764449 1.764533 23
2 25 1 7 1.766322 1.766410 23
3 19 1 12 1.949613 1.949812 23
4 14 1 13 1.766302 1.766381 22
5 21 2 4 1.733797 1.733845 21
6 23 2 5 1.729745 1.729795 21
7 22 2 8 1.881328 1.881688 23
8 15 2 12 1.881897 1.882228 23
9 20 3 8 1.949076 1.949297 23
10 18 3 9 1.766328 1.766404 23
11 16 3 10 1.764590 1.764670 23
12 17 3 11 1.766405 1.766491 23

Timing

Factor
Cpu 2270.79
System 229.01
Elapsed 2627.06


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