GENERAL INFO

Title: /PMo P00Mo03O11-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114983
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo3O11
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 0.31
System 0.03
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.67
System 0.04
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.40
System 0.04
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -81.9942 eV
Kinetic Energy 120.6069 eV
Coulomb (Steric+OrbInt) Energy -60.6132 eV
XC Energy -99.7223 eV
Solvation -7.0018 eV
Total Bonding Energy -128.7247 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000024348
Orthogonalized Fragments: 0.00012914697647
SCF: 0.00006003170118

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
-46.17257646 -28.38229291 -85.65231030 101.35965483

Quadrupole moment

XX YY ZZ XY XZ YZ
148.59208910 -152.25388588 -484.67769086 308.46222984 -275.90074693 -457.05431893

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.484996 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.342 33.882 63.861 142.085
Internal Energy (kcal.mol-1): 0.889 0.889 43.714 45.491
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 54.786 60.747
G (kJ.mol-1 // kcal.mol-1) -12404.5 // -2964.7

QTAIM

Geometry in the CP search

Atom x y z
Mo 3.722748 3.580681 7.229348
Mo 7.086442 3.887961 9.615265
Mo 4.808291 1.606841 9.632505
O 2.918959 3.028932 5.777084
O 8.766715 3.509509 9.319276
O 6.532310 2.187877 10.394948
O 3.813069 1.558267 11.069761
O 6.996973 4.973062 10.977281
O 2.689453 4.791844 7.944156
O 5.295587 3.404164 8.726121
O 6.987559 5.215759 8.079118
O 3.456839 1.925476 8.247173
O 5.151224 4.505378 6.320086
O 5.267051 -0.022579 9.181436
H 5.886335 4.779753 6.964863
H 7.884773 5.359536 7.718096

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 3.722748 3.580681 7.229348 0.1240651E+06
2 7.086442 3.887961 9.615265 0.1240650E+06
3 4.808291 1.606841 9.632505 0.1240649E+06
4 2.918959 3.028932 5.777084 0.3193892E+03
5 8.766715 3.509509 9.319276 0.3194027E+03
6 6.532310 2.187877 10.394948 0.3190683E+03
7 3.813069 1.558267 11.069761 0.3193785E+03
8 6.996973 4.973062 10.977281 0.3193952E+03
9 2.689453 4.791844 7.944156 0.3193805E+03
10 5.295587 3.404164 8.726121 0.3188963E+03
11 6.987559 5.215759 8.079118 0.3187307E+03
12 3.456839 1.925476 8.247173 0.3190522E+03
13 5.151224 4.505378 6.320086 0.3187994E+03
14 5.267051 -0.022579 9.181436 0.3193761E+03
15 5.886335 4.779753 6.964863 0.4235149E+00
16 7.884773 5.359536 7.718096 0.4727140E+00

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
17 4.336983 2.785950 8.348910 0.3993008E-01 0.1658785E+00 0.3569911E-01 0.1937864E+01 -0.3106900E+01 0.4104017E-01 -0.4061071E-01 0.4294561E-03
25 5.841442 4.302697 7.798150 0.1483749E-01 0.6897471E-01 0.4291480E-02 0.8950702E+00 -0.1605097E+01 0.1406817E-01 -0.1089266E-01 0.3175509E-02
31 5.888550 2.776432 9.554073 0.4280759E-01 0.1753516E+00 0.4298165E-01 0.2058597E+01 -0.4666283E+01 0.4426603E-01 -0.4469416E-01 -0.4281299E-03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
18 3.296536 3.283063 6.453299 0.2197591E+00 0.8354676E+00 0.2647964E+01 0.6600775E+01 0.3302336E-01 0.3690252E+00 -0.5291834E+00 -0.1601583E+00
19 4.550084 3.491934 7.999935 0.7565791E-01 0.3035466E+00 0.2642292E+00 0.3072404E+01 0.4016606E-01 0.8945018E-01 -0.1030137E+00 -0.1356353E-01
20 4.490089 4.066277 6.772864 0.1424508E+00 0.5071434E+00 0.9871646E+00 0.5279475E+01 0.1140510E+00 0.1960843E+00 -0.2653828E+00 -0.6929849E-01
21 6.779848 2.992799 10.014022 0.1346091E+00 0.4976959E+00 0.8936830E+00 0.4895230E+01 0.8521213E-01 0.1844633E+00 -0.2445027E+00 -0.6003934E-01
22 6.153525 3.639071 9.139292 0.1034188E+00 0.3899255E+00 0.5012385E+00 0.4026838E+01 0.9044196E-01 0.1304112E+00 -0.1633410E+00 -0.3292982E-01
23 7.984090 3.684470 9.452822 0.2215679E+00 0.8189605E+00 0.2644250E+01 0.6826450E+01 0.3654443E-01 0.3694348E+00 -0.5341295E+00 -0.1646947E+00
24 3.600228 2.712810 7.772947 0.1307528E+00 0.4803398E+00 0.8314102E+00 0.4832251E+01 0.7321208E-01 0.1767701E+00 -0.2334552E+00 -0.5668512E-01
26 3.169013 4.229024 7.611173 0.2236386E+00 0.7851807E+00 0.2584876E+01 0.7231387E+01 0.4165975E-02 0.3674445E+00 -0.5385938E+00 -0.1711493E+00
27 4.106919 1.793281 8.899644 0.1308748E+00 0.4779968E+00 0.8336350E+00 0.4863492E+01 0.7316153E-01 0.1765300E+00 -0.2335608E+00 -0.5703083E-01
28 4.275873 1.582089 10.401367 0.2214030E+00 0.7897088E+00 0.2553926E+01 0.7070532E+01 0.2489378E-01 0.3642707E+00 -0.5311142E+00 -0.1668435E+00
29 6.242395 4.914306 7.318686 0.5504596E-01 0.1346936E+00 0.1343922E+00 0.4075133E+01 0.4056705E-01 0.4531955E-01 -0.5696568E-01 -0.1164614E-01
30 5.055262 0.736622 9.388933 0.2195968E+00 0.7941792E+00 0.2536653E+01 0.6935399E+01 0.3173019E-01 0.3618611E+00 -0.5251774E+00 -0.1633163E+00
32 5.064450 2.543856 9.160286 0.1036592E+00 0.3635125E+00 0.4697346E+00 0.4336174E+01 0.1005513E+00 0.1262627E+00 -0.1616472E+00 -0.3538452E-01
33 5.713837 1.926705 10.022682 0.1272939E+00 0.4651197E+00 0.7831823E+00 0.4772298E+01 0.8021557E-01 0.1700070E+00 -0.2237341E+00 -0.5372710E-01
34 7.038253 4.469106 10.344279 0.2246035E+00 0.7905276E+00 0.2611262E+01 0.7234198E+01 0.2004881E-01 0.3700393E+00 -0.5424467E+00 -0.1724074E+00
35 7.049483 4.572222 8.804393 0.1112353E+00 0.4002571E+00 0.5802748E+00 0.4429400E+01 0.1194041E+00 0.1405803E+00 -0.1810963E+00 -0.4051603E-01
36 7.680430 5.324416 7.802677 0.3380271E+00 -0.1702973E+01 0.6373176E+01 -0.6637301E+01 0.7135802E-02 0.1871354E+00 -0.8000140E+00 -0.6128786E+00
37 5.721543 4.717737 6.823681 0.3007824E+00 -0.1484559E+01 0.5023195E+01 -0.6267624E+01 0.5630442E-02 0.1402676E+00 -0.6516750E+00 -0.5114074E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 18 1 4 1.749164 1.749210 21
2 26 1 9 1.745155 1.745204 21
3 19 1 10 2.178373 2.179060 25
4 24 1 12 1.961218 1.961794 23
5 20 1 13 1.929343 1.930331 23
6 23 2 5 1.747613 1.747684 21
7 21 2 6 1.950706 1.951255 23
8 34 2 8 1.743713 1.743738 21
9 22 2 10 2.057134 2.057481 24
10 35 2 11 2.032873 2.033488 25
11 33 3 6 1.972603 1.973146 23
12 28 3 7 1.748867 1.748886 21
13 32 3 10 2.071077 2.071119 25
14 27 3 12 1.961402 1.962104 23
15 30 3 14 1.751836 1.751868 21
16 29 11 15 1.626148 1.627076 23
17 36 11 16 0.977753 0.977868 16
18 37 13 15 1.015583 1.015678 16

Timing

Factor
Cpu 1432.95
System 310.28
Elapsed 1819.53


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