Title: /MainMechanism/Ti Int5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35384
Program: ADF 2016
Author: Garay Ruiz, Diego
Formula: C38H47NO5STi
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) 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 -451.0374 eV
Kinetic Energy 512.3720 eV
Coulomb (Steric+OrbInt) Energy -108.1146 eV
XC Energy -525.8392 eV
Solvation -0.4646 eV
Dispersion Energy -2.4983 eV
Total Bonding Energy -575.5821 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000009827
Orthogonalized Fragments: 0.00010945229083
SCF: 0.00021023882870

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
-15.30468778 14.45744581 11.59477177 12.74428276 6.92180813 2.56040502

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 20.256678 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.420 38.370 190.933 274.723
Internal Energy (kcal.mol-1): 0.889 0.889 495.793 497.570
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 181.927 187.889
G (kJ.mol-1 // kcal.mol-1) -53793.6 // -12857

Timing

Factor
Cpu 244002.89
System 1449.73
Elapsed 258083.79


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