Title: /Water/Opt-freq HL
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320809
Program: AMS 2023.104
Author: Zlatar, Matija
Formula: C12H18BrN4O
Calculation type: Geometry optimization Frequencies (Solvation)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: 1
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
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: 1049.04096437
COSMO surface volume: 1977.63668420

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -171.099600 eV
Kinetic Energy 202.541833 eV
Coulomb (Steric+OrbInt) Energy -48.825003 eV
XC Energy -186.274211 eV
Solvation -3.387683 eV
Dispersion Energy -1.514209 eV
Total Bonding Energy -208.558879 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000472397
Orthogonalized Fragments: 0.00138454467876
SCF: 0.00262946484601

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
6.30329678 16.24737631 6.34816033 17.443520

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.16564273 160.14272981 49.40795630 165.07765757 113.75257066 -48.91201484

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 7.848613 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 43.122460 35.052687 60.899807 139.074954
Internal Energy (kcal.mol-1): 0.888729 0.888729 190.438511 192.215970
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.980671 2.980671 62.782336 68.743678
G (kJ.mol-1 // kcal.mol-1) -19489.6 // -4658.1

Timing

Factor
Cpu 3169.71272200
System 29.39022600
Elapsed 3219.43516707

Input file



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