Title: Ta_TS1_Or
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66262
Program: ADF 2016
Author: Garay Ruiz, Diego
Formula: C29H38NO7Ta
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 -369.4534 eV
Kinetic Energy 413.2227 eV
Coulomb (Steric+OrbInt) Energy -81.8370 eV
XC Energy -429.8831 eV
Solvation -0.3673 eV
Dispersion Energy -1.9959 eV
Total Bonding Energy -470.3140 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000006341
Orthogonalized Fragments: 0.00008720078583
SCF: 0.00017628468953

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
-2.48625229 27.17282516 11.14194013 -1.45277852 -26.13592252 3.93903081

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 16.337486 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.489 37.258 162.571 245.318
Internal Energy (kcal.mol-1): 0.889 0.889 401.204 402.982
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 151.449 157.410
G (kJ.mol-1 // kcal.mol-1) -43995.9 // -10515.3


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