GENERAL INFO

Title: /VMo V01Mo00O04-0H-iso-0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116133
Program: ADF 2019
Author: Buils, Jordi
Formula: O4V
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : T(D)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -3
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 0.61
System 0.05
Elapsed 0.71

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 -19.8539 eV
Kinetic Energy 41.5809 eV
Coulomb (Steric+OrbInt) Energy 1.8646 eV
XC Energy -50.4187 eV
Solvation -21.7871 eV
Total Bonding Energy -48.6143 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000007411
Orthogonalized Fragments: 0.00001880745655
SCF: 0.00001696876059

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
-0.00000000 0.00000000 0.00000000 0.00000000

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.285935 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 40.133 21.154 7.774 69.061
Internal Energy (kcal.mol-1): 0.889 0.889 8.098 9.875
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 11.108 17.069
G (kJ.mol-1 // kcal.mol-1) -4732.9 // -1131.2

QTAIM

Geometry in the CP search

Atom x y z
V 0.000000 0.000000 0.000000
O 1.005614 1.005614 1.005614
O -1.005614 1.005614 -1.005614
O 1.005614 -1.005614 -1.005614
O -1.005614 -1.005614 1.005614

Total CPs

Type CP Number
3,-3 5
3,-1 4

CP type: (3,-3) Atom

CP # x y z rho
1 0.000000 0.000000 0.000000 0.1070743E+05
2 1.005614 1.005614 1.005614 0.3190220E+03
3 -1.005614 1.005614 -1.005614 0.3190220E+03
4 1.005614 -1.005614 -1.005614 0.3190220E+03
5 -1.005614 -1.005614 1.005614 0.3190220E+03

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
6 0.514204 0.514204 0.514204 0.1781666E+00 0.7280396E+00 0.2067508E+01 0.5339517E+01 0.6883383E-14 0.2833141E+00 -0.3846183E+00 -0.1013042E+00
7 0.514204 -0.514204 -0.514204 0.1781666E+00 0.7280396E+00 0.2067508E+01 0.5339517E+01 0.1110223E-14 0.2833141E+00 -0.3846183E+00 -0.1013042E+00
8 -0.514204 -0.514204 0.514204 0.1781666E+00 0.7280396E+00 0.2067508E+01 0.5339517E+01 0.1776357E-14 0.2833141E+00 -0.3846183E+00 -0.1013042E+00
9 -0.514204 0.514204 -0.514204 0.1781666E+00 0.7280396E+00 0.2067508E+01 0.5339517E+01 0.3996803E-14 0.2833141E+00 -0.3846183E+00 -0.1013042E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 6 1 2 1.741774 1.741774 21
2 9 1 3 1.741774 1.741774 21
3 7 1 4 1.741774 1.741774 21
4 8 1 5 1.741774 1.741774 21

Timing

Factor
Cpu 30.83
System 11.60
Elapsed 44.71


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