GENERAL INFO

Title: /FDL/HL HL_m
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320742
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C12H18BrN4O
Calculation type: Single point (Solvation)
Method(s): DFT
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 2
Multiplicity: 2
Spin polarization: 1

Solvation input

Solvent name: Water
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
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
COSMO surface area: 1049.04096438
COSMO surface volume: 1977.63668428

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -173.813467 eV
Kinetic Energy 234.149668 eV
Coulomb (Steric+OrbInt) Energy -61.220313 eV
XC Energy -283.012417 eV
Solvation -7.798841 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -291.695373 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000472236
Orthogonalized Fragments: 0.00137881085743
SCF: 0.00134242222766

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Dipole moment

X Y Z Total
11.93351910 21.46894993 17.31256924 27.579718

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.51650897 203.30276593 141.02879908 126.24277245 183.88196055 49.27373651

S**2

exact expectation value
Total S2 (S squared) 0.75000000 0.79549057

Timing

Factor
Cpu 261.53639000
System 4.45391000
Elapsed 266.81611896

Input file



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