Title: /Water/H2O H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28717
Program: ADF 2019
Author: Petrus, Enric
Formula: H2O
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : C(2V)
Temperature 298.150000 K
Pressure 1.000000 atm


Atomic coordinates [Å] (optimized)


Charge 0

Solvation input

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

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -6.7546 eV
Kinetic Energy 11.6417 eV
Coulomb (Steric+OrbInt) Energy -6.5818 eV
XC Energy -12.3952 eV
Solvation -0.3063 eV
Total Bonding Energy -14.3962 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000001103
Orthogonalized Fragments: 0.00000208320323
SCF: 0.00000914755811

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx 5.60884565
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 1.58609054
quad-yz 0.00000000
quad-zz -7.19493619

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 0.554928 eV


Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 34.608 10.576 0.009 45.194
Internal Energy (kcal.mol-1): 0.889 0.889 12.799 14.577
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 0.060 6.021
G (kJ.mol-1 // kcal.mol-1) -1381.9 // -330.3

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