Title: V_TS1_Oxo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66325
Program: ADF 2016
Author: Garay Ruiz, Diego
Formula: C27H32NO6V
Calculation type: Transition state (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]

MOLECULAR INFO

Charge: 0

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.17000
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
Dielectric Constant (EPSL) 4.80000
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

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -336.9784 eV
Kinetic Energy 372.9465 eV
Coulomb (Steric+OrbInt) Energy -70.2859 eV
XC Energy -383.9622 eV
Solvation -0.4560 eV
Dispersion Energy -1.6561 eV
Total Bonding Energy -420.3921 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000007627
Orthogonalized Fragments: 0.00007170953753
SCF: 0.00014752085364

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
9.61936831 38.63163408 9.23723494 -4.97311241 -30.87677820 -4.64625591

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 14.162534 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.616 36.720 132.006 213.342
Internal Energy (kcal.mol-1): 0.889 0.889 347.031 348.809
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 131.135 137.097
G (kJ.mol-1 // kcal.mol-1) -39365.9 // -9408.7


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