GENERAL INFO

Title: /Bulk-reactions H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501001
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: H2O
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP )
Calculation type: Geometry optimization
Method:
Calculation type: Single point
Method: DFT ( B3LYP )
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 H3 0.962916
O1 H2 0.962916

Total SCF energy

Value Units
Total Energy -76.42602306457414 Eh
Nuclear Repulsion 9.10849537182964 Eh
Electronic Energy -85.53454059237593 Eh
One Electron Energy -122.95273578912530 Eh
Two Electron Energy 37.41819519674937 Eh
Potential Energy -152.57929076790901 Eh
Kinetic Energy 76.15326770333488 Eh
Virial Ratio 2.00358166326233

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 -0.000000002 -0.000000002
y -0.000000021 0.000000008 -0.000000013
z -0.973098050 0.161507372 -0.811590678
μ [Debye] 2.062899563

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -76.42602306 Eh
Dispersion correction -0.00057383 Eh
Final Single Point Energy -76.4266322 Eh
Nuclear Repulsion 9.10849537 Eh
Zero point vibrational energy 0.02114853 Eh
Total enthalpy -76.40170389 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00000341 Eh
Rotational entropy 0.0049774 Eh
Translational entropy 0.0164438 Eh
Final entropy 0.02142461 Eh
Final Gibbs free energy -76.4231285 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 H3 0.962916
O1 H2 0.962916

Solvation input

CPCM Dielectric -0.01788988564225Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
H 1.2000

Total SCF energy

Value Units
Total Energy -76.43904512500740 Eh
Nuclear Repulsion 9.13869390804840 Eh
Electronic Energy -85.56218065933265 Eh
One Electron Energy -123.07650440057435 Eh
Two Electron Energy 37.51432374124170 Eh
Potential Energy -152.58131002610139 Eh
Kinetic Energy 76.14226490109401 Eh
Virial Ratio 2.00389770680316

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.000000000 0.000000000 0.000000000
y -0.000000021 -0.000000001 -0.000000022
z -0.973098050 -0.016401347 -0.989499397
μ [Debye] 2.515107588

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -76.43904513 Eh
Dispersion correction -0.00057383 Eh
Final Single Point Energy -76.43961895 Eh
CPCM Dielectric -0.01788989 Eh
Nuclear Repulsion 9.13869391 Eh

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