GENERAL INFO

Title: /FDL/HL HL_p
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320741
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: 0
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 255.131961 eV
Coulomb (Steric+OrbInt) Energy -77.468407 eV
XC Energy -301.734078 eV
Solvation -3.037772 eV
Dispersion Energy 0.000000 eV
Total Bonding Energy -300.921759 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: 0.00134327919942

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
0.61855992 10.71153062 -4.42320466 11.588858

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.93320257 113.37165804 -40.31928531 204.60397683 37.31048896 -143.67077427

S**2

exact expectation value
Total S2 (S squared) 0.75000000 0.76891395

Timing

Factor
Cpu 236.66506100
System 3.93215000
Elapsed 241.29654288

Input file



Report data Creative Commons License
This HTML file Creative Commons License