GENERAL INFO

Title: /Bulk-reactions OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501000
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: HO
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 H2 0.976959

Total SCF energy

Value Units
Total Energy -75.73491208111491 Eh
Nuclear Repulsion 4.31547178784636 Eh
Electronic Energy -80.05039552135425 Eh
One Electron Energy -112.60789392000305 Eh
Two Electron Energy 32.55749839864880 Eh
Potential Energy -151.22593289132030 Eh
Kinetic Energy 75.49102081020538 Eh
Virial Ratio 2.00323073218897

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.001076520 0.000206535 -0.000869985
y 0.683206424 -0.131140089 0.552066335
z -0.524597108 0.100697579 -0.423899529
μ [Debye] 1.769187829

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -75.73491208 Eh
Dispersion correction -0.00024579 Eh
Final Single Point Energy -75.73517274 Eh
Nuclear Repulsion 4.31547179 Eh
Zero point vibrational energy 0.00837158 Eh
<S^2> 0.752 (expected value: 0.75)
Total enthalpy -75.72349649 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0 Eh
Rotational entropy 0.00321895 Eh
Translational entropy 0.01636225 Eh
Final entropy 0.02023566 Eh
Final Gibbs free energy -75.74373215 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 H2 0.976959

Solvation input

CPCM Dielectric -0.01172274215553Eh

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 -75.74372949007788 Eh
Nuclear Repulsion 4.33326026223394 Eh
Electronic Energy -80.06645832499260 Eh
One Electron Energy -112.67962365768973 Eh
Two Electron Energy 32.61316533269714 Eh
Potential Energy -151.22532156337041 Eh
Kinetic Energy 75.48159207329252 Eh
Virial Ratio 2.00347286549720

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.001076520 0.000016622 -0.001059898
y 0.683206424 -0.011302140 0.671904283
z -0.524597108 0.008516067 -0.516081042
μ [Debye] 2.153483707

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -75.74372949 Eh
Dispersion correction -0.00024579 Eh
Final Single Point Energy -75.74397528 Eh
CPCM Dielectric -0.01172274 Eh
Nuclear Repulsion 4.33326026 Eh
<S^2> 0.752 (expected value: 0.75)

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