Title: /1V/ICs/IC_HLigand IC_HLigand
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6090
Program: ADF 2016
Author: González Fabra, Joan
Formula: C 23 H 18 Cl 6 N 1 O 6 V 1
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]

MOLECULAR INFO

Charge
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
Minimum Radius for new sphere (RMINSOLV) 0.50000
Overlapping Factor (OFAC) 0.80000
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

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -315.2922 eV
Kinetic Energy 307.3488 eV
Coulomb (Steric+OrbInt) Energy -13.2473 eV
XC Energy -323.4174 eV
Solvation -1.1651 eV
Dispersion Energy -1.7130 eV
Total Bonding Energy -347.4863 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000009714
Orthogonalized Fragments: 0.00001594936056
SCF: 0.00001865275995

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx -28.70121695
quad-xy 33.80625489
quad-xz -33.13959065
quad-yy -23.13623490
quad-yz 3.87416476
quad-zz 51.83745185

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 9.973841 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.365 38.182 134.260 217.807
Internal Energy (kcal.mol-1): 0.889 0.889 250.332 252.109
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 128.218 134.180
G (kJ.mol-1 // kcal.mol-1) -32741.7 // -7825.5


Report data Creative Commons License
This HTML file Creative Commons License