GENERAL INFO

Title: /Bulk-reactions OOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501007
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: HO2
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 2
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 O2 1.326297
O1 H3 0.978213

Total SCF energy

Value Units
Total Energy -150.91233626749127 Eh
Nuclear Repulsion 32.13611703972510 Eh
Electronic Energy -183.04843117083777 Eh
One Electron Energy -271.11544531960135 Eh
Two Electron Energy 88.06701414876356 Eh
Potential Energy -301.32155836138395 Eh
Kinetic Energy 150.40922209389271 Eh
Virial Ratio 2.00334496892275

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.788730646 -0.138560315 0.650170331
y 0.000067021 -0.000012666 0.000054356
z -0.904697191 0.278463984 -0.626233206
μ [Debye] 2.294512311

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -150.91233627 Eh
Dispersion correction -0.00086718 Eh
Final Single Point Energy -150.91321356 Eh
Nuclear Repulsion 32.13611704 Eh
Zero point vibrational energy 0.01403086 Eh
<S^2> 0.754 (expected value: 0.75)
Total enthalpy -150.89537993 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00003044 Eh
Rotational entropy 0.00799371 Eh
Translational entropy 0.01730133 Eh
Final entropy 0.02597994 Eh
Final Gibbs free energy -150.92135987 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 O2 1.326297
O1 H3 0.978213

Solvation input

CPCM Dielectric -0.01542203034761Eh

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 -150.92385311523191 Eh
Nuclear Repulsion 32.15466091212819 Eh
Electronic Energy -183.06417547699706 Eh
One Electron Energy -271.19615111790165 Eh
Two Electron Energy 88.13197564090459 Eh
Potential Energy -301.31250555796737 Eh
Kinetic Energy 150.38865244273546 Eh
Virial Ratio 2.00355878361700

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.788730646 0.009030132 0.797760778
y 0.000067021 0.000000277 0.000067298
z -0.904697191 0.057483334 -0.847213857
μ [Debye] 2.957885846

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -150.92385312 Eh
Dispersion correction -0.00086718 Eh
Final Single Point Energy -150.92472029 Eh
CPCM Dielectric -0.01542203 Eh
Nuclear Repulsion 32.15466091 Eh
<S^2> 0.754 (expected value: 0.75)

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