GENERAL INFO

Title: /DMSO/SP L_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320764
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C12H17BrN4O
Calculation type: Single point (Solvation)
Method(s): DFT
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Solvent name: DMSO
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.04000 Å
Dielectric Constant (EPSL) 46.70000
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: 1046.33017722
COSMO surface volume: 2070.88458593

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -169.352722 eV
Kinetic Energy 243.070702 eV
Coulomb (Steric+OrbInt) Energy -74.066121 eV
XC Energy -294.353933 eV
Solvation -2.083876 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -296.785954 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000472202
Orthogonalized Fragments: 0.00136575940294
SCF: 0.00264304376190

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
1.09989119 6.79923664 -0.69228528 6.834389

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.68631330 85.52380088 2.49346507 112.11427592 20.99427277 -43.42796262

Timing

Factor
Cpu 205.50732300
System 2.73967100
Elapsed 208.45671701

Input file



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