GENERAL INFO

Title: /Bulk-reactions CH3OO+H2O2-CH3OOH+OOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501013
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: CH5O4
Calculation type: Geometry optimization TS
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 1.373659
O1 H9 1.165286
O2 C3 1.432740
C3 H4 1.090387
C3 H5 1.089171
C3 H6 1.090098
O7 H9 1.214282
O7 O8 1.379010
O8 H10 0.973325

Total SCF energy

Value Units
Total Energy -341.74840323068781 Eh
Nuclear Repulsion 194.00830587743965 Eh
Electronic Energy -535.75671261657192 Eh
One Electron Energy -854.12612658896614 Eh
Two Electron Energy 318.36941397239423 Eh
Potential Energy -682.19144596487649 Eh
Kinetic Energy 340.44304273418868 Eh
Virial Ratio 2.00383429922966

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 3.532206524 -3.252200592 0.280005932
y -1.430101149 0.769759481 -0.660341668
z 1.645682519 -1.091144735 0.554537784
μ [Debye] 2.304454393

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -341.74840323 Eh
Dispersion correction -0.00809252 Eh
Final Single Point Energy -341.75674031 Eh
Nuclear Repulsion 194.00830588 Eh
Zero point vibrational energy 0.0658512 Eh
<S^2> 0.756 (expected value: 0.75)
Total enthalpy -341.68302168 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00734696 Eh
Rotational entropy 0.0123817 Eh
Translational entropy 0.01857363 Eh
Final entropy 0.03895674 Eh
Final Gibbs free energy -341.72101408 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 1.373659
O1 H9 1.165286
O2 C3 1.432740
C3 H4 1.090387
C3 H5 1.089171
C3 H6 1.090098
O7 H9 1.214282
O7 O8 1.379010
O8 H10 0.973325

Solvation input

CPCM Dielectric -0.02123217586800Eh

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 -341.76298752773948 Eh
Nuclear Repulsion 194.11341600823857 Eh
Electronic Energy -535.85902222138429 Eh
One Electron Energy -854.44644789395420 Eh
Two Electron Energy 318.58742567256991 Eh
Potential Energy -682.23971833751114 Eh
Kinetic Energy 340.47673080977165 Eh
Virial Ratio 2.00377781093853

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 3.532206524 -3.178153115 0.354053409
y -1.430101149 0.526331270 -0.903769879
z 1.645682519 -0.921889582 0.723792937
μ [Debye] 3.077602075

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -341.76298753 Eh
Dispersion correction -0.00809252 Eh
Final Single Point Energy -341.77108004 Eh
CPCM Dielectric -0.02123218 Eh
Nuclear Repulsion 194.11341601 Eh
<S^2> 0.756 (expected value: 0.75)

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