Title: frq_ts_ts2-sc-dha_2_5_1237887_out
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4947
Program: ADF 2019
Author: Swart, Marcel
Formula: C30H47FeN5O
Calculation type: Single point (Solvation)
Method(s): DFT ( 4. 2. 1 )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 2
Multiplicity: 5
Spin polarization: 4

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 2.76000
Dielectric Constant (EPSL) 37.50000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-10
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -374.3324 eV
Kinetic Energy 473.1003 eV
Coulomb (Steric+OrbInt) Energy -132.2071 eV
XC Energy -431.1412 eV
Solvation -5.6712 eV
Dispersion Energy -6.7753 eV
Total Bonding Energy -477.0269 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000410549
Orthogonalized Fragments: 0.00056138374439
SCF: 0.00063838262810

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
36.77373184 -2.56377420 -5.30535811 -17.49070008 0.72054627 -19.28303176

S**2

exact expectation value
Total S2 (S squared) 6.00000 6.07458

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 19.654310 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 44.796 36.794 127.650 209.240
Internal Energy (kcal.mol-1): 0.889 0.889 473.893 475.670
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 142.040 148.002
G (kJ.mol-1 // kcal.mol-1) -44294.4 // -10586.6

Timing

Factor
Cpu 105043.66
System 1766.78
Elapsed 107795.25


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