GENERAL INFO

Title: /VMo V00Mo03O09-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116153
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo3O9
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 0.67
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 0.48

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -71.5079 eV
Kinetic Energy 92.8951 eV
Coulomb (Steric+OrbInt) Energy -52.6516 eV
XC Energy -65.1209 eV
Solvation -1.1235 eV
Total Bonding Energy -97.5089 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000022051
Orthogonalized Fragments: 0.00011464030511
SCF: 0.00004881997983

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
-0.04251268 -0.01516146 -0.08140079 0.09307678

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.54636585 0.09947255 0.16501211 -1.39589392 -1.26519377 2.94225978

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.765026 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.119 33.516 45.522 123.157
Internal Energy (kcal.mol-1): 0.889 0.889 24.921 26.699
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 40.164 46.126
G (kJ.mol-1 // kcal.mol-1) -9447.6 // -2258

QTAIM

Geometry in the CP search

Atom x y z
O -2.535832 -0.690295 -1.022616
O -0.906707 1.823272 -0.248576
O 0.548032 -0.786144 -1.037634
O -1.064570 -3.188572 -0.301712
O 1.720346 1.888337 -1.680063
O 1.725120 1.093762 0.959400
O -3.541436 2.063443 -1.638660
O -3.550979 1.258682 0.998860
O -1.054023 -2.431314 -2.953331
Mo -2.677754 1.137512 -0.476424
Mo -1.029420 -1.823968 -1.345697
Mo 0.815286 1.029380 -0.497774

Total CPs

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

CP type: (3,-3) Atom

CP # x y z rho
1 -2.535832 -0.690295 -1.022616 0.3189746E+03
2 -0.906707 1.823272 -0.248576 0.3189766E+03
3 0.548032 -0.786144 -1.037634 0.3189737E+03
4 -1.064570 -3.188572 -0.301712 0.3195400E+03
5 1.720346 1.888337 -1.680063 0.3195395E+03
6 1.725120 1.093762 0.959400 0.3195402E+03
7 -3.541436 2.063443 -1.638660 0.3195396E+03
8 -3.550979 1.258682 0.998860 0.3195409E+03
9 -1.054023 -2.431314 -2.953331 0.3195398E+03
10 -2.677754 1.137512 -0.476424 0.1240644E+06
11 -1.029420 -1.823968 -1.345697 0.1240644E+06
12 0.815286 1.029380 -0.497774 0.1240644E+06

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
13 -0.964967 0.116413 -0.771522 0.8481510E-02 0.2624623E-01 0.5320276E-03 0.9261220E+00 -0.1346062E+01 0.5387172E-02 -0.4212787E-02 0.1174385E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
14 -1.737786 1.487214 -0.360413 0.1395743E+00 0.5797103E+00 0.1063686E+01 0.4464208E+01 0.2322947E-01 0.2044495E+00 -0.2639715E+00 -0.5952194E-01
15 1.305264 1.065250 0.283046 0.2393215E+00 0.8236826E+00 0.2954856E+01 0.7717731E+01 0.4800083E-02 0.4021538E+00 -0.5983869E+00 -0.1962331E+00
16 1.302675 1.490798 -1.130601 0.2394370E+00 0.8242254E+00 0.2959450E+01 0.7718849E+01 0.4388831E-02 0.4024572E+00 -0.5988580E+00 -0.1964008E+00
17 0.660495 0.073058 -0.782132 0.1395054E+00 0.5799905E+00 0.1063477E+01 0.4458383E+01 0.2328362E-01 0.2044076E+00 -0.2638175E+00 -0.5940995E-01
18 -2.589057 0.173789 -0.764246 0.1394810E+00 0.5801225E+00 0.1063275E+01 0.4456067E+01 0.2320697E-01 0.2043981E+00 -0.2637656E+00 -0.5936750E-01
19 -1.048366 -2.557772 -0.787421 0.2396651E+00 0.8250913E+00 0.2965958E+01 0.7722997E+01 0.4914477E-02 0.4030226E+00 -0.5997724E+00 -0.1967498E+00
20 -1.042692 -2.152206 -2.207573 0.2395713E+00 0.8244614E+00 0.2962851E+01 0.7723858E+01 0.4516491E-02 0.4027445E+00 -0.5993736E+00 -0.1966292E+00
21 -1.815976 -1.215273 -1.172021 0.1395311E+00 0.5800748E+00 0.1063722E+01 0.4459105E+01 0.2343431E-01 0.2044547E+00 -0.2638908E+00 -0.5943604E-01
22 -0.204757 -1.265279 -1.179953 0.1393837E+00 0.5794772E+00 0.1061367E+01 0.4455844E+01 0.2340693E-01 0.2041654E+00 -0.2634614E+00 -0.5929606E-01
23 -3.148082 1.203922 0.314138 0.2395719E+00 0.8250680E+00 0.2963528E+01 0.7718210E+01 0.5066847E-02 0.4028467E+00 -0.5994263E+00 -0.1965797E+00
24 -3.142941 1.634932 -1.098475 0.2395493E+00 0.8246938E+00 0.2963072E+01 0.7720495E+01 0.4308990E-02 0.4027425E+00 -0.5993115E+00 -0.1965690E+00
25 -0.099616 1.436515 -0.370372 0.1396830E+00 0.5804912E+00 0.1066030E+01 0.4463993E+01 0.2368111E-01 0.2047197E+00 -0.2643167E+00 -0.5959693E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 18 1 3 1.912942 1.913207 23
2 21 1 4 1.912818 1.913081 23
3 14 2 3 1.912795 1.913062 23
4 25 2 6 1.912492 1.912758 23
5 24 3 10 1.718746 1.718825 21
6 23 3 11 1.718624 1.718706 21
7 22 4 5 1.913201 1.913465 23
8 19 4 7 1.718513 1.718594 21
9 20 4 12 1.718709 1.718790 21
10 17 5 6 1.912852 1.913116 23
11 16 6 8 1.718938 1.719014 21
12 15 6 9 1.719098 1.719178 21

Timing

Factor
Cpu 531.06
System 156.78
Elapsed 718.57


Report data Creative Commons License
This HTML file Creative Commons License