GENERAL INFO

Title: /Bulk-reactions CH3+H2O2-CH3OH+OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501012
Program: Orca 6.1.1 - RELEASE
Author: Phung, Quan
Formula: CH5O2
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
C1 H2 1.079850
C1 H3 1.077859
C1 H4 1.079971
O5 H7 0.967821
O5 O6 1.622176
O6 H8 0.967321

Total SCF energy

Value Units
Total Energy -191.36410609024219 Eh
Nuclear Repulsion 74.98514357198759 Eh
Electronic Energy -266.34926615497591 Eh
One Electron Energy -410.47647464925285 Eh
Two Electron Energy 144.12720849427697 Eh
Potential Energy -382.05605786862759 Eh
Kinetic Energy 190.69195177838537 Eh
Virial Ratio 2.00352481741148

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.588682524 0.089389174 -0.499293349
y -2.876967638 2.314506799 -0.562460839
z -3.203947055 2.850098562 -0.353848493
μ [Debye] 2.112698707

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -191.36410609 Eh
Dispersion correction -0.00477942 Eh
Final Single Point Energy -191.36943459 Eh
Nuclear Repulsion 74.98514357 Eh
Zero point vibrational energy 0.05776413 Eh
<S^2> 0.78 (expected value: 0.75)
Total enthalpy -191.30459791 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.00596417 Eh
Rotational entropy 0.01082889 Eh
Translational entropy 0.01786236 Eh
Final entropy 0.03530988 Eh
Final Gibbs free energy -191.33844658 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
C1 H2 1.079850
C1 H3 1.077859
C1 H4 1.079971
O5 H7 0.967821
O5 O6 1.622176
O6 H8 0.967321

Solvation input

CPCM Dielectric -0.02120905704193Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
O 1.5200

Total SCF energy

Value Units
Total Energy -191.37664629020651 Eh
Nuclear Repulsion 73.94420907486185 Eh
Electronic Energy -265.30537599201261 Eh
One Electron Energy -408.61496798088700 Eh
Two Electron Energy 143.30959198887442 Eh
Potential Energy -382.01431545533364 Eh
Kinetic Energy 190.63766916512714 Eh
Virial Ratio 2.00387634368546

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.588682524 -0.078431006 -0.667113530
y -2.876967638 2.056895062 -0.820072577
z -3.203947055 2.568672904 -0.635274151
μ [Debye] 3.134906487

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -191.37664629 Eh
Dispersion correction -0.00477942 Eh
Final Single Point Energy -191.38142571 Eh
CPCM Dielectric -0.02120906 Eh
Nuclear Repulsion 73.94420907 Eh
<S^2> 0.777 (expected value: 0.75)

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