GENERAL INFO

Title: /AsMo As00Mo02O07-2H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115269
Program: ADF 2019
Author: Buils, Jordi
Formula: H2Mo2O7
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: 0
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 0.03
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 -54.0276 eV
Kinetic Energy 74.1722 eV
Coulomb (Steric+OrbInt) Energy -43.1806 eV
XC Energy -55.5974 eV
Solvation -1.0358 eV
Total Bonding Energy -79.6691 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000015813
Orthogonalized Fragments: 0.00005211168673
SCF: 0.00004149776657

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
1.83482608 -4.14953062 0.51066466 4.56573866

Quadrupole moment

XX YY ZZ XY XZ YZ
12.33628300 12.16499024 15.38817704 -24.07703192 17.27958749 11.74074891

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 1.086150 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.089 31.522 44.074 118.684
Internal Energy (kcal.mol-1): 0.889 0.889 31.601 33.378
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 34.910 40.872
G (kJ.mol-1 // kcal.mol-1) -7692.8 // -1838.6

QTAIM

Geometry in the CP search

Atom x y z
Mo -1.054360 3.030045 -0.549489
Mo 1.927248 5.092216 -0.814331
O -2.003589 4.366773 -0.015444
O -1.898364 2.320477 -2.093759
O 0.727422 3.610903 -0.909729
O 2.351595 5.560993 -2.419777
O 3.543956 4.640595 0.072324
O 1.159573 6.430248 -0.049584
O -1.007292 1.865234 0.719623
H 3.584832 4.877295 1.024957
H -1.833818 1.345305 -2.193818

Total CPs

Type CP Number
3,-3 11
3,-1 10

CP type: (3,-3) Atom

CP # x y z rho
1 -1.054360 3.030045 -0.549489 0.1240649E+06
2 1.927248 5.092216 -0.814331 0.1240649E+06
3 -2.003589 4.366773 -0.015444 0.3195028E+03
4 -1.898364 2.320477 -2.093759 0.3188059E+03
5 0.727422 3.610903 -0.909729 0.3189253E+03
6 2.351595 5.560993 -2.419777 0.3194965E+03
7 3.543956 4.640595 0.072324 0.3188029E+03
8 1.159573 6.430248 -0.049584 0.3195121E+03
9 -1.007292 1.865234 0.719623 0.3195048E+03
10 3.584832 4.877295 1.024957 0.4552993E+00
11 -1.833818 1.345305 -2.193818 0.4554295E+00

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
12 2.768642 4.867748 -0.322570 0.1508146E+00 0.5695884E+00 0.1174923E+01 0.5169611E+01 0.1118753E+00 0.2176210E+00 -0.2928449E+00 -0.7522390E-01
13 1.515580 5.810583 -0.406222 0.2369084E+00 0.8398020E+00 0.2973904E+01 0.7442811E+01 0.8932835E-02 0.4004040E+00 -0.5908575E+00 -0.1904535E+00
14 -1.492479 2.629040 -1.353599 0.1511990E+00 0.5709663E+00 0.1181226E+01 0.5179063E+01 0.1105891E+00 0.2183723E+00 -0.2940030E+00 -0.7563073E-01
15 -1.030068 2.407018 0.132190 0.2361598E+00 0.8327019E+00 0.2934494E+01 0.7466784E+01 0.9830839E-02 0.3978505E+00 -0.5875256E+00 -0.1896750E+00
16 -1.563347 3.745618 -0.261234 0.2355923E+00 0.8268030E+00 0.2896487E+01 0.7489963E+01 0.1203222E-01 0.3958306E+00 -0.5849605E+00 -0.1891299E+00
17 2.153650 5.345390 -1.674568 0.2350056E+00 0.8207498E+00 0.2864441E+01 0.7513910E+01 0.1258342E-01 0.3937517E+00 -0.5823159E+00 -0.1885642E+00
18 -0.117336 3.349502 -0.733088 0.1407642E+00 0.5889387E+00 0.1100661E+01 0.4456873E+01 0.1455270E-01 0.2075242E+00 -0.2678136E+00 -0.6028948E-01
19 1.282941 4.319720 -0.859791 0.1406860E+00 0.5886230E+00 0.1099225E+01 0.4455134E+01 0.1683723E-01 0.2073702E+00 -0.2675847E+00 -0.6021450E-01
20 3.571712 4.825821 0.811566 0.3295950E+00 -0.1733873E+01 0.6280645E+01 -0.6250243E+01 0.2188695E-02 0.1625682E+00 -0.7586046E+00 -0.5960365E+00
21 -1.845924 1.563371 -2.167919 0.3297339E+00 -0.1734515E+01 0.6282788E+01 -0.6252319E+01 0.2182421E-02 0.1627783E+00 -0.7591853E+00 -0.5964070E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 16 1 2 1.724263 1.724337 21
2 14 1 3 1.897524 1.898727 23
3 18 1 4 1.908381 1.908695 23
4 15 1 8 1.723267 1.723332 21
5 21 3 11 0.982415 0.982636 17
6 19 4 9 1.908657 1.908989 23
7 17 5 9 1.725480 1.725556 21
8 12 6 9 1.898385 1.899628 23
9 20 6 10 0.982450 0.982677 17
10 13 7 9 1.721770 1.721837 21

Timing

Factor
Cpu 318.17
System 108.39
Elapsed 447.84


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