GENERAL INFO

Title: /SiMo Si00Mo03O10-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114638
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo3O10
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 0.80

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.50

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -70.5174 eV
Kinetic Energy 109.9032 eV
Coulomb (Steric+OrbInt) Energy -61.6939 eV
XC Energy -85.1136 eV
Solvation -6.6147 eV
Total Bonding Energy -114.0364 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000023128
Orthogonalized Fragments: 0.00013357349143
SCF: 0.00005692332968

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
-36.25374081 -50.14148466 -119.22111629 134.32117025

Quadrupole moment

XX YY ZZ XY XZ YZ
582.23890835 -240.67040919 -499.55642219 334.51328071 -700.91635557 -916.75218906

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.807450 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.226 34.555 43.332 122.113
Internal Energy (kcal.mol-1): 0.889 0.889 25.320 27.097
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 39.093 45.055
G (kJ.mol-1 // kcal.mol-1) -11039.3 // -2638.5

QTAIM

Geometry in the CP search

Atom x y z
Mo 2.692036 2.090322 12.317708
Mo 3.935201 5.194920 10.859438
Mo 4.326572 8.323300 12.832162
O 3.531394 5.737276 9.258376
O 5.583869 4.655039 10.830998
O 4.285189 1.359429 12.465337
O 2.049178 2.389050 13.929503
O 3.742571 6.601854 12.078033
O 3.540847 9.640087 11.966629
O 6.070274 8.508183 12.684991
O 3.873246 8.400620 14.531620
O 2.783060 3.790019 11.322389
O 1.623092 0.977273 11.469034

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 2.692036 2.090322 12.317708 0.1240649E+06
2 3.935201 5.194920 10.859438 0.1240650E+06
3 4.326572 8.323300 12.832162 0.1240649E+06
4 3.531394 5.737276 9.258376 0.3194295E+03
5 5.583869 4.655039 10.830998 0.3194416E+03
6 4.285189 1.359429 12.465337 0.3193370E+03
7 2.049178 2.389050 13.929503 0.3193299E+03
8 3.742571 6.601854 12.078033 0.3188796E+03
9 3.540847 9.640087 11.966629 0.3193292E+03
10 6.070274 8.508183 12.684991 0.3193336E+03
11 3.873246 8.400620 14.531620 0.3193305E+03
12 2.783060 3.790019 11.322389 0.3189104E+03
13 1.623092 0.977273 11.469034 0.3193275E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
14 5.258610 8.424144 12.754541 0.2151489E+00 0.7733338E+00 0.2410378E+01 0.6883532E+01 0.1018463E-01 0.3506918E+00 -0.5080501E+00 -0.1573583E+00
15 2.120984 1.493647 11.865806 0.2144228E+00 0.7673065E+00 0.2379524E+01 0.6898626E+01 0.1053212E-01 0.3484411E+00 -0.5050556E+00 -0.1566145E+00
16 4.027957 7.419398 12.429290 0.1193108E+00 0.5199916E+00 0.7978751E+00 0.3831917E+01 0.1262441E-01 0.1696888E+00 -0.2093797E+00 -0.3969091E-01
17 4.085245 8.366919 13.740775 0.2147168E+00 0.7690712E+00 0.2389873E+01 0.6898529E+01 0.1040567E-01 0.3492394E+00 -0.5062109E+00 -0.1569716E+00
18 3.542823 1.697813 12.397743 0.2154431E+00 0.7751194E+00 0.2419831E+01 0.6883335E+01 0.1060740E-01 0.3514952E+00 -0.5092105E+00 -0.1577153E+00
19 3.337631 4.444486 11.109862 0.1545102E+00 0.6305408E+00 0.1304020E+01 0.4862150E+01 0.2225078E-01 0.2328311E+00 -0.3080271E+00 -0.7519594E-01
20 3.720751 5.485068 10.001403 0.2276979E+00 0.8013261E+00 0.2686667E+01 0.7301333E+01 0.7698745E-02 0.3773355E+00 -0.5543396E+00 -0.1770040E+00
21 3.844997 5.946162 11.498049 0.1548688E+00 0.6435333E+00 0.1336938E+01 0.4782432E+01 0.7869292E-02 0.2354911E+00 -0.3100989E+00 -0.7460781E-01
22 4.818414 4.906223 10.842400 0.2291814E+00 0.8138541E+00 0.2756564E+01 0.7267171E+01 0.5736576E-02 0.3820764E+00 -0.5606893E+00 -0.1786129E+00
23 2.754281 2.983507 11.798222 0.1190844E+00 0.5114731E+00 0.7810569E+00 0.3883427E+01 0.5725039E-02 0.1680067E+00 -0.2081451E+00 -0.4013843E-01
24 3.907583 9.028717 12.370924 0.2145673E+00 0.7701425E+00 0.2390704E+01 0.6880944E+01 0.1064451E-01 0.3491615E+00 -0.5057875E+00 -0.1566259E+00
25 2.348472 2.247722 13.179711 0.2145511E+00 0.7700569E+00 0.2390258E+01 0.6880844E+01 0.1068820E-01 0.3491195E+00 -0.5057248E+00 -0.1566053E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 18 1 6 1.759015 1.759104 21
2 25 1 7 1.760792 1.760882 21
3 23 1 12 1.971780 1.972136 23
4 15 1 13 1.761184 1.761275 21
5 20 2 4 1.737990 1.738035 21
6 22 2 5 1.735047 1.735089 21
7 21 2 8 1.871240 1.871545 23
8 19 2 12 1.874967 1.875291 23
9 16 3 8 1.968031 1.968215 23
10 24 3 9 1.760807 1.760890 21
11 14 3 10 1.759641 1.759727 21
12 17 3 11 1.760580 1.760676 21

Timing

Factor
Cpu 693.92
System 94.00
Elapsed 818.45


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