GENERAL INFO

Title: /PMo P00Mo02O07-1H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/114991
Program: ADF 2019
Author: Buils, Jordi
Formula: HMo2O7
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 0.33
System 0.02
Elapsed 0.38

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 0.41
System 0.02
Elapsed 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -50.3276 eV
Kinetic Energy 76.5060 eV
Coulomb (Steric+OrbInt) Energy -44.5261 eV
XC Energy -59.4858 eV
Solvation -2.6839 eV
Total Bonding Energy -80.5174 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000015796
Orthogonalized Fragments: 0.00005050832406
SCF: 0.00003832368882

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
6.98635241 -17.12998376 5.56628192 19.31913451

Quadrupole moment

XX YY ZZ XY XZ YZ
23.99995231 19.36956433 8.05819970 -50.75499850 27.50328465 26.75504618

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.817726 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.079 31.543 30.541 105.162
Internal Energy (kcal.mol-1): 0.889 0.889 23.613 25.390
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 28.020 33.981
G (kJ.mol-1 // kcal.mol-1) -7791.2 // -1862.1

QTAIM

Geometry in the CP search

Atom x y z
Mo -1.128589 3.061330 -0.565479
Mo 1.922138 5.141153 -0.803989
O -2.210333 4.389419 -0.166164
O -1.725366 2.247479 -2.006894
O 0.698416 3.733453 -0.897363
O 2.290275 5.676570 -2.411363
O 3.566032 4.558230 -0.026008
O 1.252464 6.469836 0.078114
O -1.102291 1.919227 0.773752
H 3.641563 4.696744 0.942581

Total CPs

Type CP Number
3,-3 10
3,-1 9

CP type: (3,-3) Atom

CP # x y z rho
1 -1.128589 3.061330 -0.565479 0.1240648E+06
2 1.922138 5.141153 -0.803989 0.1240650E+06
3 -2.210333 4.389419 -0.166164 0.3193394E+03
4 -1.725366 2.247479 -2.006894 0.3193315E+03
5 0.698416 3.733453 -0.897363 0.3188930E+03
6 2.290275 5.676570 -2.411363 0.3194486E+03
7 3.566032 4.558230 -0.026008 0.3187804E+03
8 1.252464 6.469836 0.078114 0.3194644E+03
9 -1.102291 1.919227 0.773752 0.3193329E+03
10 3.641563 4.696744 0.942581 0.4582765E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
11 -0.172658 3.424986 -0.734848 0.1174526E+00 0.5105334E+00 0.7687421E+00 0.3802125E+01 0.1115391E-01 0.1659686E+00 -0.2043038E+00 -0.3833522E-01
12 -1.449653 2.625660 -1.334919 0.2152636E+00 0.7709236E+00 0.2403592E+01 0.6911188E+01 0.1058770E-01 0.3504872E+00 -0.5082434E+00 -0.1577563E+00
13 1.562933 5.853943 -0.333167 0.2320920E+00 0.8262631E+00 0.2849455E+01 0.7310188E+01 0.8252191E-02 0.3893830E+00 -0.5722002E+00 -0.1828172E+00
14 2.778083 4.845245 -0.368495 0.1465165E+00 0.5548773E+00 0.1103139E+01 0.5057010E+01 0.1096136E+00 0.2093971E+00 -0.2800748E+00 -0.7067774E-01
15 -1.708738 3.769826 -0.351799 0.2155629E+00 0.7751201E+00 0.2421456E+01 0.6889709E+01 0.1090888E-01 0.3517014E+00 -0.5096227E+00 -0.1579213E+00
16 2.118047 5.429656 -1.664580 0.2300490E+00 0.8071876E+00 0.2739190E+01 0.7373479E+01 0.1301335E-01 0.3825221E+00 -0.5632474E+00 -0.1807252E+00
17 1.264213 4.404791 -0.848476 0.1566078E+00 0.6479190E+00 0.1365153E+01 0.4839287E+01 0.1499594E-01 0.2386309E+00 -0.3152821E+00 -0.7665119E-01
18 -1.116907 2.450388 0.150131 0.2148666E+00 0.7703515E+00 0.2396013E+01 0.6895076E+01 0.1080668E-01 0.3497099E+00 -0.5068320E+00 -0.1571220E+00
19 3.620771 4.667195 0.724847 0.3309922E+00 -0.1725337E+01 0.6283040E+01 -0.6325607E+01 0.1821664E-02 0.1671856E+00 -0.7657055E+00 -0.5985198E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 15 1 2 1.758819 1.758913 21
2 12 1 3 1.759595 1.759686 21
3 11 1 4 1.974802 1.975057 23
4 18 1 8 1.760293 1.760388 21
5 17 4 9 1.867574 1.867863 23
6 16 5 9 1.733738 1.733807 21
7 14 6 9 1.909827 1.911044 23
8 19 6 10 0.981354 0.981565 17
9 13 7 9 1.729731 1.729785 21

Timing

Factor
Cpu 306.09
System 110.57
Elapsed 437.23


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