GENERAL INFO

Title: /Bulk-reactions H2O2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501006
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: H2O2
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 O2 1.450748
O1 H3 0.968169
O2 H4 0.968175

Total SCF energy

Value Units
Total Energy -151.55082352158837 Eh
Nuclear Repulsion 36.76633965817278 Eh
Electronic Energy -188.31715801676307 Eh
One Electron Energy -281.37586762802698 Eh
Two Electron Energy 93.05870961126389 Eh
Potential Energy -302.56853674809395 Eh
Kinetic Energy 151.01771322650561 Eh
Virial Ratio 2.00353011765105

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.551134985 -0.111019292 0.440115693
y 0.041560066 -0.008373664 0.033186402
z 0.702390449 -0.141539953 0.560850497
μ [Debye] 1.814061200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -151.55082352 Eh
Dispersion correction -0.00134732 Eh
Final Single Point Energy -151.55218399 Eh
Nuclear Repulsion 36.76633966 Eh
Zero point vibrational energy 0.02632095 Eh
Total enthalpy -151.5216869 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0005843 Eh
Rotational entropy 0.00789963 Eh
Translational entropy 0.01734394 Eh
Final entropy 0.02582786 Eh
Final Gibbs free energy -151.54751477 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 O2 1.450748
O1 H3 0.968169
O2 H4 0.968175

Solvation input

CPCM Dielectric -0.01909577269068Eh

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 -151.56522765259899 Eh
Nuclear Repulsion 36.79790381624390 Eh
Electronic Energy -188.34619232874405 Eh
One Electron Energy -281.51772634073586 Eh
Two Electron Energy 93.17153401199181 Eh
Potential Energy -302.57029626955728 Eh
Kinetic Energy 151.00506861695825 Eh
Virial Ratio 2.00370953796963

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.551134985 -0.006446520 0.544688465
y 0.041560066 -0.000308845 0.041251221
z 0.702390449 -0.008536600 0.693853850
μ [Debye] 2.244596680

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -151.56522765 Eh
Dispersion correction -0.00134732 Eh
Final Single Point Energy -151.56657497 Eh
CPCM Dielectric -0.01909577 Eh
Nuclear Repulsion 36.79790382 Eh

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