GENERAL INFO

Title: /Water/SP L_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320800
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: 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: 1035.24315591
COSMO surface volume: 1963.17738954

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -169.317213 eV
Kinetic Energy 243.029138 eV
Coulomb (Steric+OrbInt) Energy -73.900525 eV
XC Energy -294.409833 eV
Solvation -2.332316 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -296.930759 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000472205
Orthogonalized Fragments: 0.00136546518552
SCF: 0.00264263334155

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
1.07265504 6.84089767 -0.61869445 6.868818

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.93587416 85.95572407 2.45122070 112.30639240 21.00479582 -41.37051824

Timing

Factor
Cpu 128.55199100
System 2.48985200
Elapsed 131.34789991

Input file



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