GENERAL INFO

Title: /Bulk-reactions CH3+H2O2-CH4+OOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501011
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 1.084728
C1 H4 1.084313
C1 H8 1.423976
C1 H3 1.084428
O5 H7 0.969767
O5 O6 1.412952
O6 H8 1.128117

Total SCF energy

Value Units
Total Energy -191.37286608616384 Eh
Nuclear Repulsion 76.09378095103321 Eh
Electronic Energy -267.46665973686146 Eh
One Electron Energy -412.30887312582172 Eh
Two Electron Energy 144.84221338896026 Eh
Potential Energy -381.94893867194378 Eh
Kinetic Energy 190.57607258577991 Eh
Virial Ratio 2.00418097345366

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -1.483531119 0.735761484 -0.747769635
y -2.184807298 2.097191671 -0.087615627
z -4.487292283 4.047663404 -0.439628879
μ [Debye] 2.216047714

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -191.37286609 Eh
Dispersion correction -0.00482827 Eh
Final Single Point Energy -191.37792509 Eh
Nuclear Repulsion 76.09378095 Eh
Zero point vibrational energy 0.05482275 Eh
<S^2> 0.757 (expected value: 0.75)
Total enthalpy -191.31663286 Eh
Electronic entropy 0.00065446 Eh
Vibrational entropy 0.0047272 Eh
Rotational entropy 0.01116219 Eh
Translational entropy 0.01786236 Eh
Final entropy 0.03440621 Eh
Final Gibbs free energy -191.34954865 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 1.084728
C1 H4 1.084313
C1 H8 1.423976
C1 H3 1.084428
O5 H7 0.969767
O5 O6 1.412952
O6 H8 1.128117

Solvation input

CPCM Dielectric -0.01763619323982Eh

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 -191.38246949377313 Eh
Nuclear Repulsion 76.37444209705964 Eh
Electronic Energy -267.74441769318332 Eh
One Electron Energy -413.00937958628128 Eh
Two Electron Energy 145.26496189309799 Eh
Potential Energy -382.00618699849861 Eh
Kinetic Energy 190.62371750472551 Eh
Virial Ratio 2.00398036508248

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -1.483531119 0.502580872 -0.980950247
y -2.184807298 2.012177983 -0.172629315
z -4.487292283 3.789965450 -0.697326833
μ [Debye] 3.090484565

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -191.38246949 Eh
Dispersion correction -0.00482827 Eh
Final Single Point Energy -191.38729776 Eh
CPCM Dielectric -0.01763619 Eh
Nuclear Repulsion 76.3744421 Eh
<S^2> 0.757 (expected value: 0.75)

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