GENERAL INFO

Title: /AsMo As00Mo03O09-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115287
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 0.68
System 0.02
Elapsed 0.74

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.41
System 0.03
Elapsed 0.47

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -71.4911 eV
Kinetic Energy 92.8028 eV
Coulomb (Steric+OrbInt) Energy -52.5921 eV
XC Energy -65.1045 eV
Solvation -1.1239 eV
Total Bonding Energy -97.5088 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000022051
Orthogonalized Fragments: 0.00011462386751
SCF: 0.00004880728568

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
-0.04505075 -0.01581191 -0.08099345 0.09401875

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.54122589 0.11061048 0.17789862 -1.40114034 -1.26103275 2.94236623

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.765057 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.119 33.516 48.480 126.115
Internal Energy (kcal.mol-1): 0.889 0.889 25.526 27.304
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 42.104 48.065
G (kJ.mol-1 // kcal.mol-1) -9448.8 // -2258.3

QTAIM

Geometry in the CP search

Atom x y z
O -2.535971 -0.689778 -1.024458
O -0.906791 1.823127 -0.248848
O 0.548256 -0.786261 -1.038061
O -1.064899 -3.188419 -0.300625
O 1.720263 1.888134 -1.680218
O 1.725081 1.093609 0.959106
O -3.541278 2.064025 -1.637960
O -3.551437 1.258412 0.999491
O -1.052913 -2.431308 -2.953197
Mo -2.677902 1.137314 -0.476002
Mo -1.029399 -1.823949 -1.345437
Mo 0.815053 1.029188 -0.498018

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 -2.535971 -0.689778 -1.024458 0.3189748E+03
2 -0.906791 1.823127 -0.248848 0.3189766E+03
3 0.548256 -0.786261 -1.038061 0.3189739E+03
4 -1.064899 -3.188419 -0.300625 0.3195400E+03
5 1.720263 1.888134 -1.680218 0.3195395E+03
6 1.725081 1.093609 0.959106 0.3195403E+03
7 -3.541278 2.064025 -1.637960 0.3195398E+03
8 -3.551437 1.258412 0.999491 0.3195408E+03
9 -1.052913 -2.431308 -2.953197 0.3195400E+03
10 -2.677902 1.137314 -0.476002 0.1240644E+06
11 -1.029399 -1.823949 -1.345437 0.1240644E+06
12 0.815053 1.029188 -0.498018 0.1240644E+06

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
13 -0.964986 0.116316 -0.771874 0.8482551E-02 0.2624272E-01 0.5319424E-03 0.9264355E+00 -0.1346010E+01 0.5386794E-02 -0.4212908E-02 0.1173885E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
14 -1.737901 1.487037 -0.360342 0.1395758E+00 0.5797049E+00 0.1063699E+01 0.4464333E+01 0.2323060E-01 0.2044506E+00 -0.2639750E+00 -0.5952442E-01
15 -0.099778 1.436344 -0.370610 0.1397202E+00 0.5806981E+00 0.1066781E+01 0.4464380E+01 0.2367701E-01 0.2048021E+00 -0.2644296E+00 -0.5962754E-01
16 -1.816033 -1.215008 -1.172796 0.1395105E+00 0.5799571E+00 0.1063296E+01 0.4458911E+01 0.2343080E-01 0.2044086E+00 -0.2638278E+00 -0.5941929E-01
17 -3.148388 1.203680 0.314660 0.2393873E+00 0.8244035E+00 0.2957933E+01 0.7714512E+01 0.5028280E-02 0.4023952E+00 -0.5986895E+00 -0.1962943E+00
18 -3.142924 1.635150 -1.097902 0.2395044E+00 0.8244998E+00 0.2961519E+01 0.7719904E+01 0.4361285E-02 0.4026274E+00 -0.5991299E+00 -0.1965025E+00
19 -1.048535 -2.557668 -0.786732 0.2394396E+00 0.8243303E+00 0.2959193E+01 0.7718008E+01 0.4892872E-02 0.4024795E+00 -0.5988765E+00 -0.1963970E+00
20 -1.042091 -2.152199 -2.207372 0.2395104E+00 0.8242425E+00 0.2960866E+01 0.7722632E+01 0.4563062E-02 0.4025955E+00 -0.5991303E+00 -0.1965348E+00
21 -0.204637 -1.265323 -1.180034 0.1393951E+00 0.5794476E+00 0.1061424E+01 0.4456679E+01 0.2341161E-01 0.2041751E+00 -0.2634883E+00 -0.5931321E-01
22 0.660496 0.072891 -0.782451 0.1395335E+00 0.5801216E+00 0.1064012E+01 0.4458872E+01 0.2331819E-01 0.2044656E+00 -0.2639008E+00 -0.5943519E-01
23 1.305133 1.065078 0.282774 0.2392866E+00 0.8235593E+00 0.2953797E+01 0.7717009E+01 0.4794607E-02 0.4020688E+00 -0.5982478E+00 -0.1961790E+00
24 1.302521 1.490601 -1.130798 0.2394296E+00 0.8241760E+00 0.2959138E+01 0.7718917E+01 0.4387374E-02 0.4024354E+00 -0.5988269E+00 -0.1963914E+00
25 -2.589203 0.173943 -0.764946 0.1394939E+00 0.5801776E+00 0.1063497E+01 0.4456330E+01 0.2323596E-01 0.2044239E+00 -0.2638034E+00 -0.5937950E-01

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 25 1 3 1.912907 1.913171 23
2 16 1 4 1.912886 1.913149 23
3 14 2 3 1.912791 1.913057 23
4 15 2 6 1.912374 1.912640 23
5 18 3 10 1.718825 1.718904 21
6 17 3 11 1.718956 1.719038 21
7 21 4 5 1.913184 1.913449 23
8 19 4 7 1.718915 1.718997 21
9 20 4 12 1.718817 1.718898 21
10 22 5 6 1.912768 1.913032 23
11 24 6 8 1.718951 1.719027 21
12 23 6 9 1.719160 1.719240 21

Timing

Factor
Cpu 430.00
System 138.16
Elapsed 594.05


Report data Creative Commons License
This HTML file Creative Commons License