GENERAL INFO

Title: /SP dmf_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323359
Program: AMS 2024.101
Author: Zlatar, Matija
Formula: C3H7NO
Calculation type: Single point (Solvation)
Method(s): DFT ( TPSSh == Not Default == )
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 1

Solvation input

Solvent name: DMFA
Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 3.13000 Å
Dielectric Constant (EPSL) 37.00000
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: 412.69823653
COSMO surface volume: 658.25089575

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -49.422808 eV
Kinetic Energy 70.453411 eV
Coulomb (Steric+OrbInt) Energy -24.815569 eV
XC Energy -70.872442 eV
Solvation -0.461233 eV
Dispersion Energy -0.257281 eV
Total Bonding Energy -75.375919 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000043285
Orthogonalized Fragments: 0.00013429452672
SCF: 0.00054274081424

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
-2.14134265 0.86081098 0.12510407 0.869854

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.33733886 8.29113787 1.11295146 3.83069665 -0.00148797 3.50664221

Timing

Factor
Cpu 10.37564600
System 0.64400000
Elapsed 11.17600489

Input file



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