GENERAL INFO

Title: /VMo V00Mo03O10-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116158
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo3O10
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: -1
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 0.30
System 0.04
Elapsed 0.37

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.67
System 0.03
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.42
System 0.02
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -74.0776 eV
Kinetic Energy 107.6368 eV
Coulomb (Steric+OrbInt) Energy -62.6515 eV
XC Energy -81.2212 eV
Solvation -2.9296 eV
Total Bonding Energy -113.2430 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000023145
Orthogonalized Fragments: 0.00007641006205
SCF: 0.00005381201152

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
-26.06194897 -40.19694964 -60.68084933 77.31225917

Quadrupole moment

XX YY ZZ XY XZ YZ
328.60414998 -209.79164586 -360.08555138 76.41695186 -564.97227001 -405.02110184

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.073571 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.232 34.573 48.237 127.043
Internal Energy (kcal.mol-1): 0.889 0.889 32.125 33.902
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 42.084 48.046
G (kJ.mol-1 // kcal.mol-1) -10940.4 // -2614.8

QTAIM

Geometry in the CP search

Atom x y z
Mo 2.673233 2.013874 12.320840
Mo 3.952218 5.166703 11.037657
Mo 4.353097 8.463722 12.771513
O 3.534739 5.600921 9.415392
O 5.585221 4.599647 11.010644
O 4.248175 1.309742 12.343684
O 2.087576 2.074631 13.941536
O 3.827785 6.662053 12.131864
O 3.400252 9.695453 11.954194
O 6.056452 8.761715 12.455139
O 4.063494 8.572045 14.503130
O 2.763049 3.788632 11.638804
O 1.573758 0.902646 11.242369
H 0.639067 0.827906 11.534507

Total CPs

Type CP Number
3,-3 14
3,-1 13

CP type: (3,-3) Atom

CP # x y z rho
1 2.673233 2.013874 12.320840 0.1240649E+06
2 3.952218 5.166703 11.037657 0.1240649E+06
3 4.353097 8.463722 12.771513 0.1240648E+06
4 3.534739 5.600921 9.415392 0.3194715E+03
5 5.585221 4.599647 11.010644 0.3194788E+03
6 4.248175 1.309742 12.343684 0.3194965E+03
7 2.087576 2.074631 13.941536 0.3194984E+03
8 3.827785 6.662053 12.131864 0.3188909E+03
9 3.400252 9.695453 11.954194 0.3193395E+03
10 6.056452 8.761715 12.455139 0.3193446E+03
11 4.063494 8.572045 14.503130 0.3193422E+03
12 2.763049 3.788632 11.638804 0.3189255E+03
13 1.573758 0.902646 11.242369 0.3188009E+03
14 0.639067 0.827906 11.534507 0.4559033E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
15 2.735815 2.949841 11.961342 0.1427932E+00 0.5947260E+00 0.1129456E+01 0.4520036E+01 0.1334378E-01 0.2111286E+00 -0.2735758E+00 -0.6244712E-01
16 3.730446 5.399171 10.167686 0.2321242E+00 0.8152863E+00 0.2804608E+01 0.7410319E+01 0.7822037E-02 0.3876115E+00 -0.5714015E+00 -0.1837900E+00
17 4.827659 4.863440 11.021268 0.2329285E+00 0.8229936E+00 0.2846954E+01 0.7383366E+01 0.6762172E-02 0.3903515E+00 -0.5749547E+00 -0.1846031E+00
18 0.849142 0.847335 11.472189 0.3300298E+00 -0.1734754E+01 0.6289871E+01 -0.6260810E+01 0.2117560E-02 0.1634145E+00 -0.7605176E+00 -0.5971030E+00
19 3.896977 5.965082 11.609880 0.1605169E+00 0.6650001E+00 0.1440225E+01 0.4912764E+01 0.4159235E-02 0.2469579E+00 -0.3276657E+00 -0.8070784E-01
20 3.337455 4.430197 11.354807 0.1378386E+00 0.5753972E+00 0.1045425E+01 0.4404838E+01 0.1688633E-01 0.2015050E+00 -0.2591607E+00 -0.5765571E-01
21 2.071907 1.432701 11.771907 0.1505276E+00 0.5690100E+00 0.1170436E+01 0.5158459E+01 0.1101343E+00 0.2171356E+00 -0.2920187E+00 -0.7488311E-01
22 2.361269 2.045890 13.190298 0.2355035E+00 0.8307668E+00 0.2916837E+01 0.7449543E+01 0.9903217E-02 0.3963292E+00 -0.5849667E+00 -0.1886375E+00
23 5.263682 8.625171 12.603314 0.2160984E+00 0.7762828E+00 0.2432931E+01 0.6907896E+01 0.1063018E-01 0.3528172E+00 -0.5115637E+00 -0.1587465E+00
24 3.517305 1.636492 12.335277 0.2349458E+00 0.8251375E+00 0.2880223E+01 0.7470785E+01 0.1204801E-01 0.3943740E+00 -0.5824635E+00 -0.1880896E+00
25 4.084326 7.518699 12.429165 0.1144224E+00 0.5039616E+00 0.7375353E+00 0.3687518E+01 0.1415939E-01 0.1614256E+00 -0.1968608E+00 -0.3543519E-01
26 4.199037 8.524050 13.697322 0.2155900E+00 0.7719019E+00 0.2410760E+01 0.6919886E+01 0.1099928E-01 0.3512117E+00 -0.5094479E+00 -0.1582362E+00
27 3.844669 9.123953 12.335766 0.2157664E+00 0.7734427E+00 0.2418782E+01 0.6915520E+01 0.1028987E-01 0.3517721E+00 -0.5101834E+00 -0.1584114E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 24 1 6 1.725331 1.725403 21
2 22 1 7 1.724337 1.724401 21
3 15 1 12 1.903420 1.903749 23
4 21 1 13 1.899151 1.900360 23
5 16 2 4 1.730485 1.730545 21
6 17 2 5 1.728866 1.728923 21
7 19 2 8 1.857106 1.857405 23
8 20 2 12 1.916919 1.917274 23
9 25 3 8 1.982705 1.982873 23
10 27 3 9 1.758717 1.758807 21
11 23 3 10 1.757928 1.758023 21
12 26 3 11 1.759006 1.759110 21
13 18 13 14 0.982129 0.982347 17

Timing

Factor
Cpu 2047.92
System 543.62
Elapsed 2718.27


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