GENERAL INFO

Title: /Bulk-reactions CH3OO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501003
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: CH3O2
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 1.315474
O2 C3 1.446166
C3 H6 1.088876
C3 H5 1.088232
C3 H4 1.088949

Total SCF energy

Value Units
Total Energy -190.20845316116745 Eh
Nuclear Repulsion 74.71323407502828 Eh
Electronic Energy -264.92169684061469 Eh
One Electron Energy -407.90119070273352 Eh
Two Electron Energy 142.97949386211886 Eh
Potential Energy -379.66434544743436 Eh
Kinetic Energy 189.45589228626693 Eh
Virial Ratio 2.00397222206087

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 3.808130812 -2.858431669 0.949699143
y 0.323233893 -0.332999855 -0.009765961
z 1.887982203 -1.345658943 0.542323260
μ [Debye] 2.779916439

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -190.20845316 Eh
Dispersion correction -0.00368634 Eh
Final Single Point Energy -190.21235332 Eh
Nuclear Repulsion 74.71323408 Eh
Zero point vibrational energy 0.04278433 Eh
<S^2> 0.754 (expected value: 0.75)
Total enthalpy -190.16476426 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00180969 Eh
Rotational entropy 0.01022578 Eh
Translational entropy 0.01780292 Eh
Final entropy 0.03049285 Eh
Final Gibbs free energy -190.19525711 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 1.315474
O2 C3 1.446166
C3 H6 1.088876
C3 H5 1.088232
C3 H4 1.088949

Solvation input

CPCM Dielectric -0.01126925254299Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -190.21483406742283 Eh
Nuclear Repulsion 74.89214860979632 Eh
Electronic Energy -265.09851694836664 Eh
One Electron Energy -408.33194257028777 Eh
Two Electron Energy 143.23342562192110 Eh
Potential Energy -379.70855070075851 Eh
Kinetic Energy 189.49371663333568 Eh
Virial Ratio 2.00380549522643

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 3.808130812 -2.563476882 1.244653929
y 0.323233893 -0.373603678 -0.050369784
z 1.887982203 -1.147368561 0.740613643
μ [Debye] 3.683598609

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -190.21483407 Eh
Dispersion correction -0.00368634 Eh
Final Single Point Energy -190.21852041 Eh
CPCM Dielectric -0.01126925 Eh
Nuclear Repulsion 74.89214861 Eh
<S^2> 0.754 (expected value: 0.75)

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