GENERAL INFO

Title: /FDL/Zn-2L Zn-2L-m
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320751
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C24H34Br2N8O2Zn
Calculation type: Single point (Solvation)
Method(s): DFT
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 3
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: 1801.35552827
COSMO surface volume: 4079.10151745

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -353.519217 eV
Kinetic Energy 477.821164 eV
Coulomb (Steric+OrbInt) Energy -121.837638 eV
XC Energy -573.773835 eV
Solvation -12.061153 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -583.370682 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000008104959
Orthogonalized Fragments: 0.00374762977869
SCF: 0.00315646848069

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
0.00002191 -0.00004492 1.59421920 1.594219

Quadrupole moment

XX YY ZZ XY XZ YZ
9.51019271 -55.58259470 0.00020444 -13.05787061 0.00014554 3.54767789

S**2

exact expectation value
Total S2 (S squared) 0.75000000 0.77343797

Timing

Factor
Cpu 1544.42373500
System 17.12013000
Elapsed 1564.63779092

Input file



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